PubChemLite - Schembl7487687 (C20H26ClN5OS)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)NCCCNC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3Cl

InChI

InChI=1S/C20H26ClN5OS/c21-17-10-5-4-7-15(17)11-12-18(27)24-20-26-25-19(28-20)23-14-6-13-22-16-8-2-1-3-9-16/h4-5,7,10-12,16,22H,1-3,6,8-9,13-14H2,(H,23,25)(H,24,26,27)/b12-11+

InChIKey

BBLPKHUJZTVNDA-VAWYXSNFSA-N

Compound name

(E)-3-(2-chlorophenyl)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide

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]+	420.16194	196.6
[M+Na]+	442.14388	199.4
[M-H]-	418.14738	202.2
[M+NH4]+	437.18848	205.9
[M+K]+	458.11782	191.6
[M+H-H2O]+	402.15192	186.6
[M+HCOO]-	464.15286	207.4
[M+CH3COO]-	478.16851	226.4
[M+Na-2H]-	440.12933	195.5
[M]+	419.15411	195.4
[M]-	419.15521	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.16194

196.6

[M+Na]+

442.14388

199.4

[M-H]-

418.14738

202.2

[M+NH4]+

437.18848

205.9

[M+K]+

458.11782

191.6

[M+H-H2O]+

402.15192

186.6

[M+HCOO]-

464.15286

207.4

[M+CH3COO]-

478.16851

226.4

[M+Na-2H]-

440.12933

195.5

[M]+

419.15411

195.4

[M]-

419.15521

195.4

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

Schembl7487687

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe