CID 75596

Isoamyl gallate

Structural Information

Molecular Formula
C12H16O5
SMILES
CC(C)CCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C12H16O5/c1-7(2)3-4-17-12(16)8-5-9(13)11(15)10(14)6-8/h5-7,13-15H,3-4H2,1-2H3
InChIKey
YBMTWYWCLVMFFD-UHFFFAOYSA-N
Compound name
3-methylbutyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1127
Patents

240.09978 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.107056 152.2
[M+Na]+ 263.088998 159.3
[M-H]- 239.092504 152.2
[M+NH4]+ 258.133603 168.1
[M+K]+ 279.062938 157.3
[M+H-H2O]+ 223.097040 146.7
[M+HCOO]- 285.097981 170.5
[M+CH3COO]- 299.113631 187.1
[M+Na-2H]- 261.074446 152.8
[M]+ 240.09923142 153.9
[M]- 240.10032858 153.9
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