CID 16777818

2-{[2-(trifluoromethyl)phenyl]formamido}acetic acid

Structural Information

Molecular Formula

C₁₀H₈F₃NO₃

SMILES

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

InChI

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

InChIKey

ICMKIQQGWGHTGR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 247.04562 Da
Monoisotopic Mass: 1.2
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]+	248.052896	147.9
[M+Na]+	270.034838	155.1
[M-H]-	246.038344	146.4
[M+NH4]+	265.079443	163.9
[M+K]+	286.008778	152.5
[M+H-H2O]+	230.042880	139.6
[M+HCOO]-	292.043821	165.9
[M+CH3COO]-	306.059471	191.1
[M+Na-2H]-	268.020286	151.2
[M]+	247.04507142	143.2
[M]-	247.04616858	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe