CID 170623

Hexyl tetradecanoate

Structural Information

Molecular Formula
C20H40O2
SMILES
CCCCCCCCCCCCCC(=O)OCCCCCC
InChI
InChI=1S/C20H40O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20(21)22-19-17-8-6-4-2/h3-19H2,1-2H3
InChIKey
JIFCVUWJQMDNTN-UHFFFAOYSA-N
Compound name
hexyl tetradecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

795
Patents

312.30283 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.31011 188.2
[M+Na]+ 335.29205 189.7
[M-H]- 311.29555 185.9
[M+NH4]+ 330.33665 203.1
[M+K]+ 351.26599 186.6
[M+H-H2O]+ 295.30009 181.0
[M+HCOO]- 357.30103 207.1
[M+CH3COO]- 371.31668 212.4
[M+Na-2H]- 333.27750 186.5
[M]+ 312.30228 196.3
[M]- 312.30338 196.3
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