CID 63081648

4-chloro-2-[(2,2,2-trifluoroethyl)amino]benzoic acid

Structural Information

Molecular Formula

C₉H₇ClF₃NO₂

SMILES

C1=CC(=C(C=C1Cl)NCC(F)(F)F)C(=O)O

InChI

InChI=1S/C9H7ClF3NO2/c10-5-1-2-6(8(15)16)7(3-5)14-4-9(11,12)13/h1-3,14H,4H2,(H,15,16)

InChIKey

QMGIXURKOGJEAE-UHFFFAOYSA-N

Compound name

4-chloro-2-(2,2,2-trifluoroethylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 253.01173 Da
Monoisotopic Mass: 5.1
XlogP (predicted)

Profile

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]+	254.019006	145.9
[M+Na]+	276.000948	155.3
[M-H]-	252.004454	144.8
[M+NH4]+	271.045553	163.2
[M+K]+	291.974888	150.5
[M+H-H2O]+	236.008990	139.0
[M+HCOO]-	298.009931	160.5
[M+CH3COO]-	312.025581	191.7
[M+Na-2H]-	273.986396	149.9
[M]+	253.01118142	143.5
[M]-	253.01227858	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.