PubChemLite - Rq-00203078 (C21H13ClF6N2O5S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CN(C2=C(C=C(C=N2)C(F)(F)F)Cl)S(=O)(=O)C3=CC=C(C=C3)C(=O)O)OC(F)(F)F

InChI

InChI=1S/C21H13ClF6N2O5S/c22-17-9-14(20(23,24)25)10-29-18(17)30(11-12-1-5-15(6-2-12)35-21(26,27)28)36(33,34)16-7-3-13(4-8-16)19(31)32/h1-10H,11H2,(H,31,32)

InChIKey

IJGQFZYYEHCCIZ-UHFFFAOYSA-N

Compound name

4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid

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]+	555.02108	213.0
[M+Na]+	577.00302	221.4
[M-H]-	553.00652	214.3
[M+NH4]+	572.04762	216.7
[M+K]+	592.97696	215.2
[M+H-H2O]+	537.01106	199.1
[M+HCOO]-	599.01200	215.1
[M+CH3COO]-	613.02765	243.7
[M+Na-2H]-	574.98847	214.3
[M]+	554.01325	213.4
[M]-	554.01435	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.02108

213.0

[M+Na]+

577.00302

221.4

[M-H]-

553.00652

214.3

[M+NH4]+

572.04762

216.7

[M+K]+

592.97696

215.2

[M+H-H2O]+

537.01106

199.1

[M+HCOO]-

599.01200

215.1

[M+CH3COO]-

613.02765

243.7

[M+Na-2H]-

574.98847

214.3

[M]+

554.01325

213.4

[M]-

554.01435

213.4

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

Rq-00203078

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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