PubChemLite - Schembl25762517 (C17H12ClF3N8O2S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC2=NN(C(=N2)N)S(=O)(=O)C3=CN(N=C3)C4=NC=C(C=C4)C(F)(F)F)Cl

InChI

InChI=1S/C17H12ClF3N8O2S/c18-11-2-4-12(5-3-11)25-16-26-15(22)29(27-16)32(30,31)13-8-24-28(9-13)14-6-1-10(7-23-14)17(19,20)21/h1-9H,(H3,22,25,26,27)

InChIKey

JGBVUQVOLRLRHH-UHFFFAOYSA-N

Compound name

3-N-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]sulfonyl-1,2,4-triazole-3,5-diamine

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]+	485.05174	203.5
[M+Na]+	507.03368	216.5
[M-H]-	483.03718	208.2
[M+NH4]+	502.07828	207.6
[M+K]+	523.00762	207.7
[M+H-H2O]+	467.04172	191.3
[M+HCOO]-	529.04266	210.9
[M+CH3COO]-	543.05831	211.5
[M+Na-2H]-	505.01913	204.7
[M]+	484.04391	206.0
[M]-	484.04501	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.05174

203.5

[M+Na]+

507.03368

216.5

[M-H]-

483.03718

208.2

[M+NH4]+

502.07828

207.6

[M+K]+

523.00762

207.7

[M+H-H2O]+

467.04172

191.3

[M+HCOO]-

529.04266

210.9

[M+CH3COO]-

543.05831

211.5

[M+Na-2H]-

505.01913

204.7

[M]+

484.04391

206.0

[M]-

484.04501

206.0

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

Schembl25762517

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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