N-(4-ethylphenyl)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide (C27H27N3O3S2)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC

InChI

InChI=1S/C27H27N3O3S2/c1-3-17-8-10-18(11-9-17)28-23(31)16-34-27-29-25-24(21-6-4-5-7-22(21)35-25)26(32)30(27)19-12-14-20(33-2)15-13-19/h8-15H,3-7,16H2,1-2H3,(H,28,31)

InChIKey

HEIVNMVBMGXXSC-UHFFFAOYSA-N

Compound name

N-(4-ethylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

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]+	506.156656	217.0
[M+Na]+	528.138598	225.2
[M-H]-	504.142104	225.1
[M+NH4]+	523.183203	225.4
[M+K]+	544.112538	217.1
[M+H-H2O]+	488.146640	208.2
[M+HCOO]-	550.147581	225.5
[M+CH3COO]-	564.163231	224.2
[M+Na-2H]-	526.124046	216.7
[M]+	505.14883142	223.1
[M]-	505.14992858	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.156656

217.0

[M+Na]+

528.138598

225.2

[M-H]-

504.142104

225.1

[M+NH4]+

523.183203

225.4

[M+K]+

544.112538

217.1

[M+H-H2O]+

488.146640

208.2

[M+HCOO]-

550.147581

225.5

[M+CH3COO]-

564.163231

224.2

[M+Na-2H]-

526.124046

216.7

[M]+

505.14883142

223.1

[M]-

505.14992858

223.1

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

N-(4-ethylphenyl)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe