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

713
References

87254
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

literature stripe

Patent stripe

patents stripe