PubChemLite - Schembl25762548 (C16H11ClF3N9O2S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC2=NN(C(=N2)N)S(=O)(=O)C3=CN(N=C3)C4=NC=CC(=N4)C(F)(F)F)Cl

InChI

InChI=1S/C16H11ClF3N9O2S/c17-9-1-3-10(4-2-9)24-14-26-13(21)29(27-14)32(30,31)11-7-23-28(8-11)15-22-6-5-12(25-15)16(18,19)20/h1-8H,(H3,21,24,26,27)

InChIKey

FYIDQPDEFHRYQK-UHFFFAOYSA-N

Compound name

3-N-(4-chlorophenyl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]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]+	486.04698	202.4
[M+Na]+	508.02892	215.8
[M-H]-	484.03242	206.2
[M+NH4]+	503.07352	205.2
[M+K]+	524.00286	206.8
[M+H-H2O]+	468.03696	190.0
[M+HCOO]-	530.03790	208.8
[M+CH3COO]-	544.05355	210.1
[M+Na-2H]-	506.01437	204.0
[M]+	485.03915	204.9
[M]-	485.04025	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.04698

202.4

[M+Na]+

508.02892

215.8

[M-H]-

484.03242

206.2

[M+NH4]+

503.07352

205.2

[M+K]+

524.00286

206.8

[M+H-H2O]+

468.03696

190.0

[M+HCOO]-

530.03790

208.8

[M+CH3COO]-

544.05355

210.1

[M+Na-2H]-

506.01437

204.0

[M]+

485.03915

204.9

[M]-

485.04025

204.9

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

Schembl25762548

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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