PubChemLite - 476484-19-2 (C25H21BrN2O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Br

InChI

InChI=1S/C25H21BrN2O2S2/c1-15-6-8-16(9-7-15)20(29)14-31-25-27-23-22(19-4-2-3-5-21(19)32-23)24(30)28(25)18-12-10-17(26)11-13-18/h6-13H,2-5,14H2,1H3

InChIKey

LKIDBCBDYJVIET-UHFFFAOYSA-N

Compound name

3-(4-bromophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-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]+	525.03005	199.8
[M+Na]+	547.01199	213.0
[M-H]-	523.01549	211.0
[M+NH4]+	542.05659	212.5
[M+K]+	562.98593	198.9
[M+H-H2O]+	507.02003	199.7
[M+HCOO]-	569.02097	207.0
[M+CH3COO]-	583.03662	210.8
[M+Na-2H]-	544.99744	201.3
[M]+	524.02222	223.0
[M]-	524.02332	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.03005

199.8

[M+Na]+

547.01199

213.0

[M-H]-

523.01549

211.0

[M+NH4]+

542.05659

212.5

[M+K]+

562.98593

198.9

[M+H-H2O]+

507.02003

199.7

[M+HCOO]-

569.02097

207.0

[M+CH3COO]-

583.03662

210.8

[M+Na-2H]-

544.99744

201.3

[M]+

524.02222

223.0

[M]-

524.02332

223.0

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

476484-19-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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