CID 245269

6939-36-2

Structural Information

Molecular Formula
C11H12O3
SMILES
CC1=CC=CC=C1C(=O)CCC(=O)O
InChI
InChI=1S/C11H12O3/c1-8-4-2-3-5-9(8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
InChIKey
XESJRHLXEFHLPK-UHFFFAOYSA-N
Compound name
4-(2-methylphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

192.07864 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 141.4
[M+Na]+ 215.06786 152.8
[M+NH4]+ 210.11246 148.5
[M+K]+ 231.04180 147.8
[M-H]- 191.07136 141.9
[M+Na-2H]- 213.05331 146.6
[M]+ 192.07809 142.9
[M]- 192.07919 142.9
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