CID 79298

Butyl vanillate

Structural Information

Molecular Formula
C12H16O4
SMILES
CCCCOC(=O)C1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C12H16O4/c1-3-4-7-16-12(14)9-5-6-10(13)11(8-9)15-2/h5-6,8,13H,3-4,7H2,1-2H3
InChIKey
TUOSEEPBHUCCAO-UHFFFAOYSA-N
Compound name
butyl 4-hydroxy-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

224.10486 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.112136 148.8
[M+Na]+ 247.094078 156.2
[M-H]- 223.097584 151.2
[M+NH4]+ 242.138683 166.7
[M+K]+ 263.068018 154.8
[M+H-H2O]+ 207.102120 142.8
[M+HCOO]- 269.103061 171.0
[M+CH3COO]- 283.118711 187.5
[M+Na-2H]- 245.079526 152.3
[M]+ 224.10431142 153.1
[M]- 224.10540858 153.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.