CID 12338407

2-(3-methylphenyl)-2-oxoacetic acid

Structural Information

Molecular Formula
C9H8O3
SMILES
CC1=CC(=CC=C1)C(=O)C(=O)O
InChI
InChI=1S/C9H8O3/c1-6-3-2-4-7(5-6)8(10)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey
GZXVAVNQNKCFFN-UHFFFAOYSA-N
Compound name
2-(3-methylphenyl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

164.04735 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.05463 130.8
[M+Na]+ 187.03657 138.7
[M-H]- 163.04007 133.6
[M+NH4]+ 182.08117 150.7
[M+K]+ 203.01051 137.3
[M+H-H2O]+ 147.04461 125.6
[M+HCOO]- 209.04555 153.0
[M+CH3COO]- 223.06120 175.9
[M+Na-2H]- 185.02202 135.5
[M]+ 164.04680 130.9
[M]- 164.04790 130.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe