CID 3736525

1135916-92-5

Structural Information

Molecular Formula

C₈H₇ClFNO₂

SMILES

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

InChI

InChI=1S/C8H7ClFNO2/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)

InChIKey

BPNNVLOEKGJJJI-UHFFFAOYSA-N

Compound name

2-amino-2-(4-chloro-3-fluorophenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 203.01494 Da
Monoisotopic Mass: -1.0
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]+	204.022216	137.2
[M+Na]+	226.004158	146.1
[M-H]-	202.007664	138.3
[M+NH4]+	221.048763	156.1
[M+K]+	241.978098	142.1
[M+H-H2O]+	186.012200	132.1
[M+HCOO]-	248.013141	154.1
[M+CH3COO]-	262.028791	183.7
[M+Na-2H]-	223.989606	139.8
[M]+	203.01439142	135.7
[M]-	203.01548858	135.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe