CID 332509

4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid

Structural Information

Molecular Formula
C12H12O3
SMILES
CC1=CC(=C(C=C1)C)C(=O)C=CC(=O)O
InChI
InChI=1S/C12H12O3/c1-8-3-4-9(2)10(7-8)11(13)5-6-12(14)15/h3-7H,1-2H3,(H,14,15)
InChIKey
YHCFVGCMSKTDFZ-UHFFFAOYSA-N
Compound name
4-(2,5-dimethylphenyl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

146
Patents

204.07864 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.08592 144.8
[M+Na]+ 227.06786 156.5
[M+NH4]+ 222.11246 151.4
[M+K]+ 243.04180 151.3
[M-H]- 203.07136 145.0
[M+Na-2H]- 225.05331 149.3
[M]+ 204.07809 146.3
[M]- 204.07919 146.3
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