CID 77464

Isobutyl gallate

Structural Information

Molecular Formula
C11H14O5
SMILES
CC(C)COC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C11H14O5/c1-6(2)5-16-11(15)7-3-8(12)10(14)9(13)4-7/h3-4,6,12-14H,5H2,1-2H3
InChIKey
UCLHVCFKZSLALE-UHFFFAOYSA-N
Compound name
2-methylpropyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

214
Patents

226.08412 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.091396 147.5
[M+Na]+ 249.073338 155.0
[M-H]- 225.076844 147.8
[M+NH4]+ 244.117943 164.1
[M+K]+ 265.047278 153.3
[M+H-H2O]+ 209.081380 142.3
[M+HCOO]- 271.082321 166.2
[M+CH3COO]- 285.097971 184.1
[M+Na-2H]- 247.058786 148.7
[M]+ 226.08357142 148.9
[M]- 226.08466858 148.9
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