CID 44149388

Benzoic acid, 4-hydroxy-, 2-hydroxy-3-((2-methyl-1-oxo-2-propenyl)oxy)propyl ester

Structural Information

Molecular Formula
C14H16O6
SMILES
CC(=C)C(=O)OCC(COC(=O)C1=CC=C(C=C1)O)O
InChI
InChI=1S/C14H16O6/c1-9(2)13(17)19-7-12(16)8-20-14(18)10-3-5-11(15)6-4-10/h3-6,12,15-16H,1,7-8H2,2H3
InChIKey
OEHZHOYULAGWFG-UHFFFAOYSA-N
Compound name
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

75
Patents

280.0947 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.10198 161.8
[M+Na]+ 303.08392 166.6
[M-H]- 279.08742 162.3
[M+NH4]+ 298.12852 175.9
[M+K]+ 319.05786 165.5
[M+H-H2O]+ 263.09196 155.4
[M+HCOO]- 325.09290 179.6
[M+CH3COO]- 339.10855 194.7
[M+Na-2H]- 301.06937 161.0
[M]+ 280.09415 164.1
[M]- 280.09525 164.1
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