CID 128609

Hexyl vanillate

Structural Information

Molecular Formula
C14H20O4
SMILES
CCCCCCOC(=O)C1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C14H20O4/c1-3-4-5-6-9-18-14(16)11-7-8-12(15)13(10-11)17-2/h7-8,10,15H,3-6,9H2,1-2H3
InChIKey
XMZOLZUIEQZXOB-UHFFFAOYSA-N
Compound name
hexyl 4-hydroxy-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

52
Patents

252.13615 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.14343 158.1
[M+Na]+ 275.12537 164.7
[M-H]- 251.12887 160.2
[M+NH4]+ 270.16997 174.9
[M+K]+ 291.09931 162.8
[M+H-H2O]+ 235.13341 151.7
[M+HCOO]- 297.13435 179.6
[M+CH3COO]- 311.15000 193.5
[M+Na-2H]- 273.11082 160.6
[M]+ 252.13560 163.1
[M]- 252.13670 163.1
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