PubChemLite - Chembl211987 (C21H14Cl2F3N5O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2Cl)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C(F)(F)F

InChI

InChI=1S/C21H14Cl2F3N5O3S2/c22-14-6-8-17(13-4-2-1-3-12(13)14)31-19(21(24,25)26)29-30-20(31)35-10-18(32)28-16-7-5-11(9-15(16)23)36(27,33)34/h1-9H,10H2,(H,28,32)(H2,27,33,34)

InChIKey

LAIXPRXKYAXTHW-UHFFFAOYSA-N

Compound name

2-[[4-(4-chloronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-sulfamoylphenyl)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]+	575.99398	220.4
[M+Na]+	597.97592	231.9
[M-H]-	573.97942	223.9
[M+NH4]+	593.02052	225.0
[M+K]+	613.94986	222.5
[M+H-H2O]+	557.98396	211.1
[M+HCOO]-	619.98490	217.8
[M+CH3COO]-	634.00055	246.8
[M+Na-2H]-	595.96137	221.7
[M]+	574.98615	226.3
[M]-	574.98725	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.99398

220.4

[M+Na]+

597.97592

231.9

[M-H]-

573.97942

223.9

[M+NH4]+

593.02052

225.0

[M+K]+

613.94986

222.5

[M+H-H2O]+

557.98396

211.1

[M+HCOO]-

619.98490

217.8

[M+CH3COO]-

634.00055

246.8

[M+Na-2H]-

595.96137

221.7

[M]+

574.98615

226.3

[M]-

574.98725

226.3

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

Chembl211987

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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