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

149
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 142.5
[M+Na]+ 227.06786 150.5
[M-H]- 203.07136 145.2
[M+NH4]+ 222.11246 161.2
[M+K]+ 243.04180 147.8
[M+H-H2O]+ 187.07590 137.2
[M+HCOO]- 249.07684 163.9
[M+CH3COO]- 263.09249 184.6
[M+Na-2H]- 225.05331 145.0
[M]+ 204.07809 143.4
[M]- 204.07919 143.4
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