CID 112894

Undecanoic acid, 2-methylpropyl ester

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

242.22458 Da
Monoisotopic Mass

6.1
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

literature stripe

Patent stripe

patents stripe