PubChemLite - 1245626-05-4 (C26H23Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(N(N=C1C(=O)NN2CCS(=O)(=O)CC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)C#CCCC#N

InChI

InChI=1S/C26H23Cl2N5O3S/c1-18-24(26(34)31-32-13-15-37(35,36)16-14-32)30-33(23-11-10-21(27)17-22(23)28)25(18)20-8-6-19(7-9-20)5-3-2-4-12-29/h6-11,17H,2,4,13-16H2,1H3,(H,31,34)

InChIKey

XBHQLFVDGLPBCK-UHFFFAOYSA-N

Compound name

5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpyrazole-3-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]+	556.09712	222.0
[M+Na]+	578.07906	233.2
[M-H]-	554.08256	225.2
[M+NH4]+	573.12366	225.4
[M+K]+	594.05300	222.3
[M+H-H2O]+	538.08710	204.5
[M+HCOO]-	600.08804	218.4
[M+CH3COO]-	614.10369	223.8
[M+Na-2H]-	576.06451	215.3
[M]+	555.08929	215.9
[M]-	555.09039	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.09712

222.0

[M+Na]+

578.07906

233.2

[M-H]-

554.08256

225.2

[M+NH4]+

573.12366

225.4

[M+K]+

594.05300

222.3

[M+H-H2O]+

538.08710

204.5

[M+HCOO]-

600.08804

218.4

[M+CH3COO]-

614.10369

223.8

[M+Na-2H]-

576.06451

215.3

[M]+

555.08929

215.9

[M]-

555.09039

215.9

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

1245626-05-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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