CID 13065771

Schembl9577489

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

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

InChI

InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)

InChIKey

AXLLOSUYAVXOIN-UHFFFAOYSA-N

Compound name

2-oxo-3-phenylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 122
Patents: 178.06299 Da
Monoisotopic Mass: 1.8
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]+	179.07027	136.5
[M+Na]+	201.05221	142.7
[M-H]-	177.05571	138.7
[M+NH4]+	196.09681	155.4
[M+K]+	217.02615	141.5
[M+H-H2O]+	161.06025	130.9
[M+HCOO]-	223.06119	157.3
[M+CH3COO]-	237.07684	178.6
[M+Na-2H]-	199.03766	140.0
[M]+	178.06244	135.9
[M]-	178.06354	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe