CID 443850

3dma-4hpp

Structural Information

Molecular Formula
C14H16O4
SMILES
CC(=CCC1=C(C=CC(=C1)CC(=O)C(=O)O)O)C
InChI
InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)
InChIKey
VRMYGSOHQOAIFX-UHFFFAOYSA-N
Compound name
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

248.10486 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11214 155.5
[M+Na]+ 271.09408 161.8
[M-H]- 247.09758 156.4
[M+NH4]+ 266.13868 171.4
[M+K]+ 287.06802 158.8
[M+H-H2O]+ 231.10212 149.8
[M+HCOO]- 293.10306 173.9
[M+CH3COO]- 307.11871 191.3
[M+Na-2H]- 269.07953 155.1
[M]+ 248.10431 156.0
[M]- 248.10541 156.0
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

No patent data available for this compound.