CID 15100717

2-phenylethyl hexadecanoate

Structural Information

Molecular Formula
C24H40O2
SMILES
CCCCCCCCCCCCCCCC(=O)OCCC1=CC=CC=C1
InChI
InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(25)26-22-21-23-18-15-14-16-19-23/h14-16,18-19H,2-13,17,20-22H2,1H3
InChIKey
PMYIGBNCUHWDMR-UHFFFAOYSA-N
Compound name
2-phenylethyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

360.30283 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.31011 198.9
[M+Na]+ 383.29205 199.8
[M-H]- 359.29555 199.5
[M+NH4]+ 378.33665 211.3
[M+K]+ 399.26599 195.0
[M+H-H2O]+ 343.30009 190.0
[M+HCOO]- 405.30103 217.9
[M+CH3COO]- 419.31668 219.5
[M+Na-2H]- 381.27750 197.5
[M]+ 360.30228 205.6
[M]- 360.30338 205.6
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