PubChemLite - Schembl25384347 (C21H19ClN4O3S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1(CC1)C2=NSC(=N2)C(=O)NC34CC(C3)(C4)C5=NC(=CS5)C6=CC(=CC=C6)Cl

InChI

InChI=1S/C21H19ClN4O3S3/c1-32(28,29)21(5-6-21)17-24-16(31-26-17)15(27)25-20-9-19(10-20,11-20)18-23-14(8-30-18)12-3-2-4-13(22)7-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,25,27)

InChIKey

AENXNDVEFSAYIX-UHFFFAOYSA-N

Compound name

N-[3-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(1-methylsulfonylcyclopropyl)-1,2,4-thiadiazole-5-carboxamide

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]+	507.03808	185.0
[M+Na]+	529.02002	185.3
[M-H]-	505.02352	189.3
[M+NH4]+	524.06462	178.7
[M+K]+	544.99396	189.0
[M+H-H2O]+	489.02806	170.0
[M+HCOO]-	551.02900	181.3
[M+CH3COO]-	565.04465	187.9
[M+Na-2H]-	527.00547	188.0
[M]+	506.03025	212.7
[M]-	506.03135	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.03808

185.0

[M+Na]+

529.02002

185.3

[M-H]-

505.02352

189.3

[M+NH4]+

524.06462

178.7

[M+K]+

544.99396

189.0

[M+H-H2O]+

489.02806

170.0

[M+HCOO]-

551.02900

181.3

[M+CH3COO]-

565.04465

187.9

[M+Na-2H]-

527.00547

188.0

[M]+

506.03025

212.7

[M]-

506.03135

212.7

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

Schembl25384347

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe