618432-09-0 (C28H22ClN3O2S2)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC(=O)NC5=CC=CC6=CC=CC=C65

InChI

InChI=1S/C28H22ClN3O2S2/c29-18-12-14-19(15-13-18)32-27(34)25-21-9-3-4-11-23(21)36-26(25)31-28(32)35-16-24(33)30-22-10-5-7-17-6-1-2-8-20(17)22/h1-2,5-8,10,12-15H,3-4,9,11,16H2,(H,30,33)

InChIKey

UNVKATLXJSFAPA-UHFFFAOYSA-N

Compound name

2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide

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]+	532.091446	217.7
[M+Na]+	554.073388	227.7
[M-H]-	530.076894	226.6
[M+NH4]+	549.117993	226.9
[M+K]+	570.047328	218.4
[M+H-H2O]+	514.081430	209.7
[M+HCOO]-	576.082371	221.3
[M+CH3COO]-	590.098021	225.0
[M+Na-2H]-	552.058836	219.6
[M]+	531.08362142	224.3
[M]-	531.08471858	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.091446

217.7

[M+Na]+

554.073388

227.7

[M-H]-

530.076894

226.6

[M+NH4]+

549.117993

226.9

[M+K]+

570.047328

218.4

[M+H-H2O]+

514.081430

209.7

[M+HCOO]-

576.082371

221.3

[M+CH3COO]-

590.098021

225.0

[M+Na-2H]-

552.058836

219.6

[M]+

531.08362142

224.3

[M]-

531.08471858

224.3

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

618432-09-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe