PubChemLite - Schembl7485217 (C23H24ClN5OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1NC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3Cl)CC4=CC=CC=C4

InChI

InChI=1S/C23H24ClN5OS/c24-20-9-5-4-8-18(20)10-11-21(30)26-23-28-27-22(31-23)25-19-12-14-29(15-13-19)16-17-6-2-1-3-7-17/h1-11,19H,12-16H2,(H,25,27)(H,26,28,30)/b11-10+

InChIKey

XBOLLYBVEPZRTA-ZHACJKMWSA-N

Compound name

(E)-N-[5-[(1-benzylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-3-(2-chlorophenyl)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]+	454.14628	205.2
[M+Na]+	476.12822	209.9
[M-H]-	452.13172	213.0
[M+NH4]+	471.17282	211.8
[M+K]+	492.10216	200.9
[M+H-H2O]+	436.13626	193.9
[M+HCOO]-	498.13720	214.1
[M+CH3COO]-	512.15285	211.7
[M+Na-2H]-	474.11367	203.5
[M]+	453.13845	204.1
[M]-	453.13955	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.14628

205.2

[M+Na]+

476.12822

209.9

[M-H]-

452.13172

213.0

[M+NH4]+

471.17282

211.8

[M+K]+

492.10216

200.9

[M+H-H2O]+

436.13626

193.9

[M+HCOO]-

498.13720

214.1

[M+CH3COO]-

512.15285

211.7

[M+Na-2H]-

474.11367

203.5

[M]+

453.13845

204.1

[M]-

453.13955

204.1

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

Schembl7485217

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe