CID 37795

Alpha-resorcylic acid heptyl ester

Structural Information

Molecular Formula
C14H20O4
SMILES
CCCCCCCOC(=O)C1=CC(=CC(=C1)O)O
InChI
InChI=1S/C14H20O4/c1-2-3-4-5-6-7-18-14(17)11-8-12(15)10-13(16)9-11/h8-10,15-16H,2-7H2,1H3
InChIKey
WVLHROSBNLITLX-UHFFFAOYSA-N
Compound name
heptyl 3,5-dihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.13615 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.14343 158.7
[M+Na]+ 275.12537 164.9
[M-H]- 251.12887 159.4
[M+NH4]+ 270.16997 174.8
[M+K]+ 291.09931 162.0
[M+H-H2O]+ 235.13341 152.5
[M+HCOO]- 297.13435 178.7
[M+CH3COO]- 311.15000 191.0
[M+Na-2H]- 273.11082 160.7
[M]+ 252.13560 161.8
[M]- 252.13670 161.8
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.