CID 13250

Ethyl gallate

Structural Information

Molecular Formula
C9H10O5
SMILES
CCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
InChIKey
VFPFQHQNJCMNBZ-UHFFFAOYSA-N
Compound name
ethyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

135
References

8916
Patents

198.05283 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.06011 138.3
[M+Na]+ 221.04205 147.0
[M-H]- 197.04555 138.9
[M+NH4]+ 216.08665 156.1
[M+K]+ 237.01599 145.2
[M+H-H2O]+ 181.05009 133.3
[M+HCOO]- 243.05103 158.6
[M+CH3COO]- 257.06668 177.1
[M+Na-2H]- 219.02750 141.8
[M]+ 198.05228 139.6
[M]- 198.05338 139.6
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