CID 4947

Propyl gallate

Structural Information

Molecular Formula
C10H12O5
SMILES
CCCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
InChIKey
ZTHYODDOHIVTJV-UHFFFAOYSA-N
Compound name
propyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

715
References

138603
Patents

212.06847 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07575 143.0
[M+Na]+ 235.05769 151.2
[M-H]- 211.06119 143.3
[M+NH4]+ 230.10229 160.1
[M+K]+ 251.03163 149.1
[M+H-H2O]+ 195.06573 137.8
[M+HCOO]- 257.06667 162.9
[M+CH3COO]- 271.08232 180.1
[M+Na-2H]- 233.04314 145.9
[M]+ 212.06792 144.6
[M]- 212.06902 144.6
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.