CID 87250660

Octyldodecyl ethylhexanoate

Structural Information

Molecular Formula
C28H56O2
SMILES
CCCCCCCCCCCC(CCCCCCCC)OC(=O)C(CC)CCCC
InChI
InChI=1S/C28H56O2/c1-5-9-12-14-16-17-18-20-22-25-27(24-21-19-15-13-10-6-2)30-28(29)26(8-4)23-11-7-3/h26-27H,5-25H2,1-4H3
InChIKey
GMQVMHJIJXOVMV-UHFFFAOYSA-N
Compound name
icosan-9-yl 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

424.42804 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.435316 225.2
[M+Na]+ 447.417258 223.0
[M-H]- 423.420764 221.5
[M+NH4]+ 442.461863 226.3
[M+K]+ 463.391198 218.7
[M+H-H2O]+ 407.425300 216.8
[M+HCOO]- 469.426241 230.0
[M+CH3COO]- 483.441891 237.3
[M+Na-2H]- 445.402706 216.7
[M]+ 424.42749142 235.0
[M]- 424.42858858 235.0
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