CID 61650330

3-(3,5-dimethylphenyl)-2-oxopropanoic acid

Structural Information

Molecular Formula
C11H12O3
SMILES
CC1=CC(=CC(=C1)CC(=O)C(=O)O)C
InChI
InChI=1S/C11H12O3/c1-7-3-8(2)5-9(4-7)6-10(12)11(13)14/h3-5H,6H2,1-2H3,(H,13,14)
InChIKey
YIRQAMCZOQWMPC-UHFFFAOYSA-N
Compound name
3-(3,5-dimethylphenyl)-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

192.07864 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.085916 139.2
[M+Na]+ 215.067858 147.2
[M-H]- 191.071364 142.0
[M+NH4]+ 210.112463 158.3
[M+K]+ 231.041798 145.3
[M+H-H2O]+ 175.075900 133.9
[M+HCOO]- 237.076841 160.7
[M+CH3COO]- 251.092491 183.1
[M+Na-2H]- 213.053306 142.1
[M]+ 192.07809142 140.4
[M]- 192.07918858 140.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe