CID 112239

Acetic acid, isotridecyl ester

Structural Information

Molecular Formula
C15H30O2
SMILES
CC(C)CCCCCCCCCCOC(=O)C
InChI
InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-5-7-9-11-13-17-15(3)16/h14H,4-13H2,1-3H3
InChIKey
HBNFJAUKNDPDBF-UHFFFAOYSA-N
Compound name
11-methyldodecyl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

372
Patents

242.22458 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.23186 166.1
[M+Na]+ 265.21380 169.5
[M-H]- 241.21730 164.9
[M+NH4]+ 260.25840 183.8
[M+K]+ 281.18774 168.2
[M+H-H2O]+ 225.22184 160.0
[M+HCOO]- 287.22278 185.6
[M+CH3COO]- 301.23843 198.4
[M+Na-2H]- 263.19925 165.8
[M]+ 242.22403 171.6
[M]- 242.22513 171.6
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