476485-80-0 (C24H19ClN6OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC4=C(C=C3)C=NN4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C24H19ClN6OS/c1-15-2-10-20(11-3-15)31-23(16-4-7-18(25)8-5-16)29-30-24(31)33-14-22(32)27-19-9-6-17-13-26-28-21(17)12-19/h2-13H,14H2,1H3,(H,26,28)(H,27,32)

InChIKey

FXGYHRCLKAFRCH-UHFFFAOYSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)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]+	475.110246	208.8
[M+Na]+	497.092188	220.1
[M-H]-	473.095694	216.9
[M+NH4]+	492.136793	215.3
[M+K]+	513.066128	210.2
[M+H-H2O]+	457.100230	198.5
[M+HCOO]-	519.101171	218.3
[M+CH3COO]-	533.116821	217.0
[M+Na-2H]-	495.077636	207.4
[M]+	474.10242142	214.8
[M]-	474.10351858	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.110246

208.8

[M+Na]+

497.092188

220.1

[M-H]-

473.095694

216.9

[M+NH4]+

492.136793

215.3

[M+K]+

513.066128

210.2

[M+H-H2O]+

457.100230

198.5

[M+HCOO]-

519.101171

218.3

[M+CH3COO]-

533.116821

217.0

[M+Na-2H]-

495.077636

207.4

[M]+

474.10242142

214.8

[M]-

474.10351858

214.8

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

476485-80-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe