PubChemLite - Chembl214249 (C21H16ClF3N6O3S2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=CC=C2N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C(F)(F)F)C=C1

InChI

InChI=1S/C21H16ClF3N6O3S2/c1-11-5-6-12-3-2-4-16(18(12)27-11)31-19(21(23,24)25)29-30-20(31)35-10-17(32)28-15-8-7-13(9-14(15)22)36(26,33)34/h2-9H,10H2,1H3,(H,28,32)(H2,26,33,34)

InChIKey

OVJNRQHWTGGGNL-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-(2-methylquinolin-8-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]+	557.04388	220.8
[M+Na]+	579.02582	232.3
[M-H]-	555.02932	223.6
[M+NH4]+	574.07042	224.2
[M+K]+	594.99976	222.7
[M+H-H2O]+	539.03386	210.6
[M+HCOO]-	601.03480	221.7
[M+CH3COO]-	615.05045	246.1
[M+Na-2H]-	577.01127	222.6
[M]+	556.03605	225.6
[M]-	556.03715	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.04388

220.8

[M+Na]+

579.02582

232.3

[M-H]-

555.02932

223.6

[M+NH4]+

574.07042

224.2

[M+K]+

594.99976

222.7

[M+H-H2O]+

539.03386

210.6

[M+HCOO]-

601.03480

221.7

[M+CH3COO]-

615.05045

246.1

[M+Na-2H]-

577.01127

222.6

[M]+

556.03605

225.6

[M]-

556.03715

225.6

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

Chembl214249

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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