PubChemLite - 2(1h)-pyrimidinone, 6-(4-bromophenyl)-5,6-dihydro-4-[4-[(5,6,7,8-tetrahydro-2-methyl[1]benzothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]- (C27H24BrN5OS)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C2C3=C(CCCC3)SC2=N1)NC4=CC=C(C=C4)C5=NC(=O)NC(C5)C6=CC=C(C=C6)Br

InChI

InChI=1S/C27H24BrN5OS/c1-15-29-25(24-20-4-2-3-5-23(20)35-26(24)30-15)31-19-12-8-17(9-13-19)22-14-21(32-27(34)33-22)16-6-10-18(28)11-7-16/h6-13,21H,2-5,14H2,1H3,(H,32,34)(H,29,30,31)

InChIKey

GJCKNDDIDMLDHT-UHFFFAOYSA-N

Compound name

6-(4-bromophenyl)-4-[4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-5,6-dihydro-1H-pyrimidin-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	546.09578	212.8
[M+Na]+	568.07772	223.1
[M-H]-	544.08122	222.8
[M+NH4]+	563.12232	220.0
[M+K]+	584.05166	207.8
[M+H-H2O]+	528.08576	209.4
[M+HCOO]-	590.08670	219.8
[M+CH3COO]-	604.10235	220.9
[M+Na-2H]-	566.06317	214.0
[M]+	545.08795	229.1
[M]-	545.08905	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.09578

212.8

[M+Na]+

568.07772

223.1

[M-H]-

544.08122

222.8

[M+NH4]+

563.12232

220.0

[M+K]+

584.05166

207.8

[M+H-H2O]+

528.08576

209.4

[M+HCOO]-

590.08670

219.8

[M+CH3COO]-

604.10235

220.9

[M+Na-2H]-

566.06317

214.0

[M]+

545.08795

229.1

[M]-

545.08905

229.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2(1h)-pyrimidinone, 6-(4-bromophenyl)-5,6-dihydro-4-[4-[(5,6,7,8-tetrahydro-2-methyl[1]benzothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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