PubChemLite - Agn 195183 (C22H22ClF2NO4)

Structural Information

Molecular Formula

SMILES

CC1(CCC(C2=C1C=C(C(=C2Cl)O)C(=O)NC3=CC(=C(C(=C3)F)C(=O)O)F)(C)C)C

InChI

InChI=1S/C22H22ClF2NO4/c1-21(2)5-6-22(3,4)16-12(21)9-11(18(27)17(16)23)19(28)26-10-7-13(24)15(20(29)30)14(25)8-10/h7-9,27H,5-6H2,1-4H3,(H,26,28)(H,29,30)

InChIKey

PNAWUIKCVQSLFG-UHFFFAOYSA-N

Compound name

4-[(4-chloro-3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-2,6-difluorobenzoic 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]+	438.12782	194.9
[M+Na]+	460.10976	205.6
[M-H]-	436.11326	198.3
[M+NH4]+	455.15436	209.8
[M+K]+	476.08370	199.5
[M+H-H2O]+	420.11780	188.4
[M+HCOO]-	482.11874	204.0
[M+CH3COO]-	496.13439	230.8
[M+Na-2H]-	458.09521	193.4
[M]+	437.11999	196.1
[M]-	437.12109	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.12782

194.9

[M+Na]+

460.10976

205.6

[M-H]-

436.11326

198.3

[M+NH4]+

455.15436

209.8

[M+K]+

476.08370

199.5

[M+H-H2O]+

420.11780

188.4

[M+HCOO]-

482.11874

204.0

[M+CH3COO]-

496.13439

230.8

[M+Na-2H]-

458.09521

193.4

[M]+

437.11999

196.1

[M]-

437.12109

196.1

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

Agn 195183

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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