PubChemLite - 618879-85-9 (C25H21N5OS3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CSC4=NN=C(N4CC=C)C5=CC=CS5

InChI

InChI=1S/C25H21N5OS3/c1-3-12-30-23(20-5-4-13-32-20)28-29-25(30)33-15-22(31)26-18-9-7-17(8-10-18)24-27-19-11-6-16(2)14-21(19)34-24/h3-11,13-14H,1,12,15H2,2H3,(H,26,31)

InChIKey

GCUGGAWFNPIEGG-UHFFFAOYSA-N

Compound name

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

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]+	504.09810	214.4
[M+Na]+	526.08004	228.7
[M-H]-	502.08354	225.7
[M+NH4]+	521.12464	224.8
[M+K]+	542.05398	219.3
[M+H-H2O]+	486.08808	209.6
[M+HCOO]-	548.08902	224.4
[M+CH3COO]-	562.10467	224.0
[M+Na-2H]-	524.06549	210.4
[M]+	503.09027	223.3
[M]-	503.09137	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.09810

214.4

[M+Na]+

526.08004

228.7

[M-H]-

502.08354

225.7

[M+NH4]+

521.12464

224.8

[M+K]+

542.05398

219.3

[M+H-H2O]+

486.08808

209.6

[M+HCOO]-

548.08902

224.4

[M+CH3COO]-

562.10467

224.0

[M+Na-2H]-

524.06549

210.4

[M]+

503.09027

223.3

[M]-

503.09137

223.3

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

618879-85-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe