CID 23235

Hexyl benzoate

Structural Information

Molecular Formula
C13H18O2
SMILES
CCCCCCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKey
UUGLJVMIFJNVFH-UHFFFAOYSA-N
Compound name
hexyl benzoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

5
References

7458
Patents

206.13068 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 148.3
[M+Na]+ 229.11990 160.3
[M+NH4]+ 224.16450 156.4
[M+K]+ 245.09384 152.9
[M-H]- 205.12340 150.1
[M+Na-2H]- 227.10535 154.7
[M]+ 206.13013 150.4
[M]- 206.13123 150.4
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