PubChemLite - Schembl7485094 (C25H21ClN4OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(CNC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3Cl)C4=CC=CC=C4

InChI

InChI=1S/C25H21ClN4OS/c26-22-14-8-7-13-20(22)15-16-23(31)28-25-30-29-24(32-25)27-17-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16,21H,17H2,(H,27,29)(H,28,30,31)/b16-15+

InChIKey

KSRVLQSGNARXMA-FOCLMDBBSA-N

Compound name

(E)-3-(2-chlorophenyl)-N-[5-(2,2-diphenylethylamino)-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]+	461.11974	207.8
[M+Na]+	483.10168	213.4
[M-H]-	459.10518	217.5
[M+NH4]+	478.14628	215.3
[M+K]+	499.07562	204.2
[M+H-H2O]+	443.10972	197.1
[M+HCOO]-	505.11066	220.5
[M+CH3COO]-	519.12631	215.4
[M+Na-2H]-	481.08713	207.7
[M]+	460.11191	210.2
[M]-	460.11301	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.11974

207.8

[M+Na]+

483.10168

213.4

[M-H]-

459.10518

217.5

[M+NH4]+

478.14628

215.3

[M+K]+

499.07562

204.2

[M+H-H2O]+

443.10972

197.1

[M+HCOO]-

505.11066

220.5

[M+CH3COO]-

519.12631

215.4

[M+Na-2H]-

481.08713

207.7

[M]+

460.11191

210.2

[M]-

460.11301

210.2

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

Schembl7485094

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe