CID 2777432

M-trifluoromethylhippuric acid

Structural Information

Molecular Formula

C₁₀H₈F₃NO₃

SMILES

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

InChI

InChI=1S/C10H8F3NO3/c11-10(12,13)7-3-1-2-6(4-7)9(17)14-5-8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)

InChIKey

ZDGGJQMSELMHLK-UHFFFAOYSA-N

Compound name

2-[[3-(trifluoromethyl)benzoyl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 4597
Patents: 247.04562 Da
Monoisotopic Mass: 2.1
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]+	248.05290	147.9
[M+Na]+	270.03484	155.1
[M-H]-	246.03834	146.4
[M+NH4]+	265.07944	163.9
[M+K]+	286.00878	152.5
[M+H-H2O]+	230.04288	139.6
[M+HCOO]-	292.04382	165.9
[M+CH3COO]-	306.05947	191.1
[M+Na-2H]-	268.02029	151.2
[M]+	247.04507	143.2
[M]-	247.04617	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe