PubChemLite - 618431-94-0 (C25H22ClN3O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H22ClN3O3S2/c1-32-18-12-10-17(11-13-18)29-24(31)22-19-4-2-3-5-20(19)34-23(22)28-25(29)33-14-21(30)27-16-8-6-15(26)7-9-16/h6-13H,2-5,14H2,1H3,(H,27,30)

InChIKey

PGMGNDULCJXGEE-UHFFFAOYSA-N

Compound name

N-(4-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]+	512.08638	214.3
[M+Na]+	534.06832	224.1
[M-H]-	510.07182	223.0
[M+NH4]+	529.11292	223.5
[M+K]+	550.04226	215.7
[M+H-H2O]+	494.07636	206.6
[M+HCOO]-	556.07730	219.2
[M+CH3COO]-	570.09295	222.2
[M+Na-2H]-	532.05377	214.6
[M]+	511.07855	222.3
[M]-	511.07965	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.08638

214.3

[M+Na]+

534.06832

224.1

[M-H]-

510.07182

223.0

[M+NH4]+

529.11292

223.5

[M+K]+

550.04226

215.7

[M+H-H2O]+

494.07636

206.6

[M+HCOO]-

556.07730

219.2

[M+CH3COO]-

570.09295

222.2

[M+Na-2H]-

532.05377

214.6

[M]+

511.07855

222.3

[M]-

511.07965

222.3

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

618431-94-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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