CID 1810716

3-(4-methylphenyl)-2-oxopropanoic acid

Structural Information

Molecular Formula
C10H10O3
SMILES
CC1=CC=C(C=C1)CC(=O)C(=O)O
InChI
InChI=1S/C10H10O3/c1-7-2-4-8(5-3-7)6-9(11)10(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKey
PNRQUSIPQQXINE-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

178.06299 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.07027 135.6
[M+Na]+ 201.05221 143.0
[M-H]- 177.05571 138.1
[M+NH4]+ 196.09681 154.9
[M+K]+ 217.02615 141.4
[M+H-H2O]+ 161.06025 130.2
[M+HCOO]- 223.06119 157.4
[M+CH3COO]- 237.07684 178.9
[M+Na-2H]- 199.03766 139.7
[M]+ 178.06244 136.0
[M]- 178.06354 136.0
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