Ns00098013 (C26H27ClN4OS)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C2=C(SC(=N2)NC(=O)C3=CC(=NN3CC4=CC=CC=C4)C(C)(C)C)C)Cl

InChI

InChI=1S/C26H27ClN4OS/c1-16-11-12-19(13-20(16)27)23-17(2)33-25(28-23)29-24(32)21-14-22(26(3,4)5)30-31(21)15-18-9-7-6-8-10-18/h6-14H,15H2,1-5H3,(H,28,29,32)

InChIKey

WDOXAKQSGRBIBP-UHFFFAOYSA-N

Compound name

1-benzyl-3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]pyrazole-5-carboxamide

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]+	479.166696	219.7
[M+Na]+	501.148638	230.4
[M-H]-	477.152144	231.0
[M+NH4]+	496.193243	229.2
[M+K]+	517.122578	222.1
[M+H-H2O]+	461.156680	210.4
[M+HCOO]-	523.157621	231.2
[M+CH3COO]-	537.173271	228.9
[M+Na-2H]-	499.134086	214.8
[M]+	478.15887142	228.2
[M]-	478.15996858	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.166696

219.7

[M+Na]+

501.148638

230.4

[M-H]-

477.152144

231.0

[M+NH4]+

496.193243

229.2

[M+K]+

517.122578

222.1

[M+H-H2O]+

461.156680

210.4

[M+HCOO]-

523.157621

231.2

[M+CH3COO]-

537.173271

228.9

[M+Na-2H]-

499.134086

214.8

[M]+

478.15887142

228.2

[M]-

478.15996858

228.2

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

Ns00098013

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe