CID 12470331

Ethyl 2,4-dihydroxy-6-pentylbenzoate

Structural Information

Molecular Formula
C14H20O4
SMILES
CCCCCC1=C(C(=CC(=C1)O)O)C(=O)OCC
InChI
InChI=1S/C14H20O4/c1-3-5-6-7-10-8-11(15)9-12(16)13(10)14(17)18-4-2/h8-9,15-16H,3-7H2,1-2H3
InChIKey
ALCUWNWVZNZFHQ-UHFFFAOYSA-N
Compound name
ethyl 2,4-dihydroxy-6-pentylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

252.13615 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.14343 158.0
[M+Na]+ 275.12537 165.1
[M-H]- 251.12887 159.1
[M+NH4]+ 270.16997 174.4
[M+K]+ 291.09931 162.4
[M+H-H2O]+ 235.13341 152.1
[M+HCOO]- 297.13435 178.0
[M+CH3COO]- 311.15000 192.3
[M+Na-2H]- 273.11082 159.3
[M]+ 252.13560 161.6
[M]- 252.13670 161.6
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