CID 23367

Benzyl hexanoate

Structural Information

Molecular Formula
C13H18O2
SMILES
CCCCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3
InChIKey
HRSXWUSONDBHSP-UHFFFAOYSA-N
Compound name
benzyl hexanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

569
Patents

206.13068 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 148.3
[M+Na]+ 229.11990 154.1
[M-H]- 205.12340 151.3
[M+NH4]+ 224.16450 167.3
[M+K]+ 245.09384 152.2
[M+H-H2O]+ 189.12794 141.9
[M+HCOO]- 251.12888 171.3
[M+CH3COO]- 265.14453 186.7
[M+Na-2H]- 227.10535 153.1
[M]+ 206.13013 151.2
[M]- 206.13123 151.2
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