CID 53424751

2-octyldodecyl 2-ethylhexanoate

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

44
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

No literature data available for this compound.

Patent stripe

patents stripe