CID 14128

Butyl gallate

Structural Information

Molecular Formula
C11H14O5
SMILES
CCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3
InChIKey
XOPOEBVTQYAOSV-UHFFFAOYSA-N
Compound name
butyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

2294
Patents

226.08412 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09140 147.6
[M+Na]+ 249.07334 155.4
[M-H]- 225.07684 147.7
[M+NH4]+ 244.11794 164.2
[M+K]+ 265.04728 153.1
[M+H-H2O]+ 209.08138 142.2
[M+HCOO]- 271.08232 167.2
[M+CH3COO]- 285.09797 183.1
[M+Na-2H]- 247.05879 150.0
[M]+ 226.08357 149.6
[M]- 226.08467 149.6
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