CID 487559

Pentyl gallate

Structural Information

Molecular Formula
C12H16O5
SMILES
CCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C12H16O5/c1-2-3-4-5-17-12(16)8-6-9(13)11(15)10(14)7-8/h6-7,13-15H,2-5H2,1H3
InChIKey
IIOADSXXVWNOSC-UHFFFAOYSA-N
Compound name
pentyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

299
Patents

240.09978 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10706 152.2
[M+Na]+ 263.08900 159.5
[M-H]- 239.09250 152.2
[M+NH4]+ 258.13360 168.2
[M+K]+ 279.06294 157.0
[M+H-H2O]+ 223.09704 146.6
[M+HCOO]- 285.09798 171.5
[M+CH3COO]- 299.11363 186.1
[M+Na-2H]- 261.07445 154.1
[M]+ 240.09923 154.6
[M]- 240.10033 154.6
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