477330-67-9 (C25H22ClN3O3S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC(=CC=C4)Cl)SC5=C3CCCC5

InChI

InChI=1S/C25H22ClN3O3S2/c1-32-18-11-9-17(10-12-18)29-24(31)22-19-7-2-3-8-20(19)34-23(22)28-25(29)33-14-21(30)27-16-6-4-5-15(26)13-16/h4-6,9-13H,2-3,7-8,14H2,1H3,(H,27,30)

InChIKey

FKJXVNRYRHGJHW-UHFFFAOYSA-N

Compound name

N-(3-chlorophenyl)-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]+	512.086376	214.3
[M+Na]+	534.068318	224.1
[M-H]-	510.071824	223.0
[M+NH4]+	529.112923	223.5
[M+K]+	550.042258	215.7
[M+H-H2O]+	494.076360	206.6
[M+HCOO]-	556.077301	219.2
[M+CH3COO]-	570.092951	222.2
[M+Na-2H]-	532.053766	214.6
[M]+	511.07855142	222.3
[M]-	511.07964858	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.086376

214.3

[M+Na]+

534.068318

224.1

[M-H]-

510.071824

223.0

[M+NH4]+

529.112923

223.5

[M+K]+

550.042258

215.7

[M+H-H2O]+

494.076360

206.6

[M+HCOO]-

556.077301

219.2

[M+CH3COO]-

570.092951

222.2

[M+Na-2H]-

532.053766

214.6

[M]+

511.07855142

222.3

[M]-

511.07964858

222.3

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

477330-67-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe