CID 7428

Methyl gallate

Structural Information

Molecular Formula
C8H8O5
SMILES
COC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3
InChIKey
FBSFWRHWHYMIOG-UHFFFAOYSA-N
Compound name
methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

298
References

11777
Patents

184.03717 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.044446 133.7
[M+Na]+ 207.026388 142.8
[M-H]- 183.029894 134.4
[M+NH4]+ 202.070993 152.0
[M+K]+ 223.000328 141.2
[M+H-H2O]+ 167.034430 128.9
[M+HCOO]- 229.035371 154.3
[M+CH3COO]- 243.051021 174.0
[M+Na-2H]- 205.011836 137.7
[M]+ 184.03662142 134.6
[M]- 184.03771858 134.6
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