CID 11915

Benzoylformic acid

Structural Information

Molecular Formula

C₈H₆O₃

SMILES

C1=CC=C(C=C1)C(=O)C(=O)O

InChI

InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)

InChIKey

FAQJJMHZNSSFSM-UHFFFAOYSA-N

Compound name

2-oxo-2-phenylacetic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 253
References: 27433
Patents: 150.0317 Da
Monoisotopic Mass: 1.3
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]+	151.03898	127.1
[M+Na]+	173.02092	134.5
[M-H]-	149.02442	129.7
[M+NH4]+	168.06552	147.2
[M+K]+	188.99486	133.3
[M+H-H2O]+	133.02896	121.8
[M+HCOO]-	195.02990	149.6
[M+CH3COO]-	209.04555	171.7
[M+Na-2H]-	171.00637	133.0
[M]+	150.03115	126.4
[M]-	150.03225	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe