CID 118173

2-ethylhexyl gallate

Structural Information

Molecular Formula
C15H22O5
SMILES
CCCCC(CC)COC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C15H22O5/c1-3-5-6-10(4-2)9-20-15(19)11-7-12(16)14(18)13(17)8-11/h7-8,10,16-18H,3-6,9H2,1-2H3
InChIKey
MTPIQEWGULCIPM-UHFFFAOYSA-N
Compound name
2-ethylhexyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

184
Patents

282.14673 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.15401 166.0
[M+Na]+ 305.13595 171.8
[M-H]- 281.13945 165.5
[M+NH4]+ 300.18055 180.2
[M+K]+ 321.10989 169.2
[M+H-H2O]+ 265.14399 160.0
[M+HCOO]- 327.14493 183.3
[M+CH3COO]- 341.16058 196.0
[M+Na-2H]- 303.12140 165.1
[M]+ 282.14618 168.8
[M]- 282.14728 168.8
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