CID 14127

Hexyl 4-hydroxybenzoate

Structural Information

Molecular Formula
C13H18O3
SMILES
CCCCCCOC(=O)C1=CC=C(C=C1)O
InChI
InChI=1S/C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9,14H,2-5,10H2,1H3
InChIKey
ULULAZKOCFNOIM-UHFFFAOYSA-N
Compound name
hexyl 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

420
Patents

222.1256 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 151.3
[M+Na]+ 245.11482 157.5
[M-H]- 221.11832 153.2
[M+NH4]+ 240.15942 169.1
[M+K]+ 261.08876 155.2
[M+H-H2O]+ 205.12286 145.1
[M+HCOO]- 267.12380 172.9
[M+CH3COO]- 281.13945 187.2
[M+Na-2H]- 243.10027 154.9
[M]+ 222.12505 154.1
[M]- 222.12615 154.1
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