CID 53419096

2567495-31-0

Structural Information

Molecular Formula

C₉H₇ClF₃NO₂

SMILES

C1=C(C=C(C=C1C(F)(F)F)Cl)C(C(=O)O)N

InChI

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

InChIKey

ZGXMPVZRXMKVHA-UHFFFAOYSA-N

Compound name

2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 253.01173 Da
Monoisotopic Mass: -0.2
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	155.1
[M-H]-	252.004454	144.4
[M+NH4]+	271.045553	162.9
[M+K]+	291.974888	150.5
[M+H-H2O]+	236.008990	139.3
[M+HCOO]-	298.009931	158.9
[M+CH3COO]-	312.025581	192.0
[M+Na-2H]-	273.986396	147.7
[M]+	253.01118142	142.0
[M]-	253.01227858	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.