CID 3016538

Isopropyl undecanoate

Structural Information

Molecular Formula
C14H28O2
SMILES
CCCCCCCCCCC(=O)OC(C)C
InChI
InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-14(15)16-13(2)3/h13H,4-12H2,1-3H3
InChIKey
KJRRQERTCPYNMS-UHFFFAOYSA-N
Compound name
propan-2-yl undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

228.20892 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.216196 161.4
[M+Na]+ 251.198138 165.3
[M-H]- 227.201644 160.5
[M+NH4]+ 246.242743 179.7
[M+K]+ 267.172078 164.2
[M+H-H2O]+ 211.206180 155.6
[M+HCOO]- 273.207121 181.3
[M+CH3COO]- 287.222771 195.4
[M+Na-2H]- 249.183586 161.7
[M]+ 228.20837142 166.6
[M]- 228.20946858 166.6
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