PubChemLite - Nsc704332 (C17H17ClFN5O3S2)

Structural Information

Molecular Formula

SMILES

CC1CN=C(NN1)NS(=O)(=O)C2=C(C=C(C(=C2)C(=O)NC3=CC=C(C=C3)F)Cl)S

InChI

InChI=1S/C17H17ClFN5O3S2/c1-9-8-20-17(23-22-9)24-29(26,27)15-6-12(13(18)7-14(15)28)16(25)21-11-4-2-10(19)3-5-11/h2-7,9,22,28H,8H2,1H3,(H,21,25)(H2,20,23,24)

InChIKey

HJMFINQPYYWNJT-UHFFFAOYSA-N

Compound name

2-chloro-N-(4-fluorophenyl)-5-[(6-methyl-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfamoyl]-4-sulfanylbenzamide

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]+	458.05181	195.3
[M+Na]+	480.03375	202.5
[M-H]-	456.03725	196.9
[M+NH4]+	475.07835	199.6
[M+K]+	496.00769	192.5
[M+H-H2O]+	440.04179	186.8
[M+HCOO]-	502.04273	195.1
[M+CH3COO]-	516.05838	225.5
[M+Na-2H]-	478.01920	196.2
[M]+	457.04398	193.6
[M]-	457.04508	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.05181

195.3

[M+Na]+

480.03375

202.5

[M-H]-

456.03725

196.9

[M+NH4]+

475.07835

199.6

[M+K]+

496.00769

192.5

[M+H-H2O]+

440.04179

186.8

[M+HCOO]-

502.04273

195.1

[M+CH3COO]-

516.05838

225.5

[M+Na-2H]-

478.01920

196.2

[M]+

457.04398

193.6

[M]-

457.04508

193.6

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

Nsc704332

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe