CID 86107

2-octyldodecyl benzoate

Structural Information

Molecular Formula
C27H46O2
SMILES
CCCCCCCCCCC(CCCCCCCC)COC(=O)C1=CC=CC=C1
InChI
InChI=1S/C27H46O2/c1-3-5-7-9-11-12-14-17-21-25(20-16-13-10-8-6-4-2)24-29-27(28)26-22-18-15-19-23-26/h15,18-19,22-23,25H,3-14,16-17,20-21,24H2,1-2H3
InChIKey
LNRUVXAPKCPQGX-UHFFFAOYSA-N
Compound name
2-octyldodecyl benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1476
Patents

402.3498 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.357076 213.0
[M+Na]+ 425.339018 212.4
[M-H]- 401.342524 213.1
[M+NH4]+ 420.383623 223.7
[M+K]+ 441.312958 207.4
[M+H-H2O]+ 385.347060 203.7
[M+HCOO]- 447.348001 230.1
[M+CH3COO]- 461.363651 229.1
[M+Na-2H]- 423.324466 208.8
[M]+ 402.34925142 220.2
[M]- 402.35034858 220.2
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