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

1551
Patents

402.3498 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.35708 213.0
[M+Na]+ 425.33902 212.4
[M-H]- 401.34252 213.1
[M+NH4]+ 420.38362 223.7
[M+K]+ 441.31296 207.4
[M+H-H2O]+ 385.34706 203.7
[M+HCOO]- 447.34800 230.1
[M+CH3COO]- 461.36365 229.1
[M+Na-2H]- 423.32447 208.8
[M]+ 402.34925 220.2
[M]- 402.35035 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