CID 100965

Octadecyl 2-ethylhexanoate

Structural Information

Molecular Formula
C26H52O2
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)C(CC)CCCC
InChI
InChI=1S/C26H52O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28-26(27)25(6-3)23-8-5-2/h25H,4-24H2,1-3H3
InChIKey
PIUVNPNBPWVVKZ-UHFFFAOYSA-N
Compound name
octadecyl 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1899
Patents

396.39673 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.40401 211.5
[M+Na]+ 419.38595 217.5
[M+NH4]+ 414.43055 219.5
[M+K]+ 435.35989 208.4
[M-H]- 395.38945 209.6
[M+Na-2H]- 417.37140 209.8
[M]+ 396.39618 211.5
[M]- 396.39728 211.5
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