CID 229159

Undecyl benzoate

Structural Information

Molecular Formula
C18H28O2
SMILES
CCCCCCCCCCCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-13-16-20-18(19)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3
InChIKey
YEHGKFOTJWYCBN-UHFFFAOYSA-N
Compound name
undecyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

276.20892 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.216196 171.6
[M+Na]+ 299.198138 175.2
[M-H]- 275.201644 173.5
[M+NH4]+ 294.242743 187.6
[M+K]+ 315.172078 171.9
[M+H-H2O]+ 259.206180 164.0
[M+HCOO]- 321.207121 192.8
[M+CH3COO]- 335.222771 201.8
[M+Na-2H]- 297.183586 173.6
[M]+ 276.20837142 176.2
[M]- 276.20946858 176.2
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