CID 76204

Dodecyl benzoate

Structural Information

Molecular Formula
C19H30O2
SMILES
CCCCCCCCCCCCOC(=O)C1=CC=CC=C1
InChI
InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3
InChIKey
DLAHAXOYRFRPFQ-UHFFFAOYSA-N
Compound name
dodecyl benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

24472
Patents

290.22458 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.23186 176.2
[M+Na]+ 313.21380 179.3
[M-H]- 289.21730 177.9
[M+NH4]+ 308.25840 191.6
[M+K]+ 329.18774 175.8
[M+H-H2O]+ 273.22184 168.4
[M+HCOO]- 335.22278 197.0
[M+CH3COO]- 349.23843 204.7
[M+Na-2H]- 311.19925 177.6
[M]+ 290.22403 181.2
[M]- 290.22513 181.2
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