PubChemLite - Chembl211935 (C22H17ClF3N5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C(F)(F)F

InChI

InChI=1S/C22H17ClF3N5O3S2/c1-12-6-9-18(15-5-3-2-4-14(12)15)31-20(22(24,25)26)29-30-21(31)35-11-19(32)28-17-8-7-13(10-16(17)23)36(27,33)34/h2-10H,11H2,1H3,(H,28,32)(H2,27,33,34)

InChIKey

JTJOAXDDSQGGLM-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

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]+	556.04858	221.9
[M+Na]+	578.03052	233.0
[M-H]-	554.03402	225.6
[M+NH4]+	573.07512	226.7
[M+K]+	594.00446	223.5
[M+H-H2O]+	538.03856	211.8
[M+HCOO]-	600.03950	223.7
[M+CH3COO]-	614.05515	246.3
[M+Na-2H]-	576.01597	223.2
[M]+	555.04075	226.7
[M]-	555.04185	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.04858

221.9

[M+Na]+

578.03052

233.0

[M-H]-

554.03402

225.6

[M+NH4]+

573.07512

226.7

[M+K]+

594.00446

223.5

[M+H-H2O]+

538.03856

211.8

[M+HCOO]-

600.03950

223.7

[M+CH3COO]-

614.05515

246.3

[M+Na-2H]-

576.01597

223.2

[M]+

555.04075

226.7

[M]-

555.04185

226.7

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

Chembl211935

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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