PubChemLite - 2-[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)phenyl]carbamoyl]-4,5-dichloro-benzoic acid (C22H16Cl2F3N3O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CN)NC2=C(C=C(C=C2)C(F)(F)F)NC(=O)C3=CC(=C(C=C3C(=O)O)Cl)Cl

InChI

InChI=1S/C22H16Cl2F3N3O3/c23-16-8-14(15(21(32)33)9-17(16)24)20(31)30-19-7-12(22(25,26)27)3-6-18(19)29-13-4-1-11(10-28)2-5-13/h1-9,29H,10,28H2,(H,30,31)(H,32,33)

InChIKey

SWLOXPAZGFLYBU-UHFFFAOYSA-N

Compound name

2-[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)phenyl]carbamoyl]-4,5-dichlorobenzoic 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]+	498.05938	210.2
[M+Na]+	520.04132	218.4
[M-H]-	496.04482	214.3
[M+NH4]+	515.08592	217.1
[M+K]+	536.01526	210.5
[M+H-H2O]+	480.04936	200.2
[M+HCOO]-	542.05030	219.0
[M+CH3COO]-	556.06595	242.5
[M+Na-2H]-	518.02677	208.2
[M]+	497.05155	209.6
[M]-	497.05265	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.05938

210.2

[M+Na]+

520.04132

218.4

[M-H]-

496.04482

214.3

[M+NH4]+

515.08592

217.1

[M+K]+

536.01526

210.5

[M+H-H2O]+

480.04936

200.2

[M+HCOO]-

542.05030

219.0

[M+CH3COO]-

556.06595

242.5

[M+Na-2H]-

518.02677

208.2

[M]+

497.05155

209.6

[M]-

497.05265

209.6

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

2-[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)phenyl]carbamoyl]-4,5-dichloro-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe