CID 85698844

149855-64-1

Structural Information

Molecular Formula
C14H26O2
SMILES
CCCCCC(CCC)COC(=O)C(=C)C
InChI
InChI=1S/C14H26O2/c1-5-7-8-10-13(9-6-2)11-16-14(15)12(3)4/h13H,3,5-11H2,1-2,4H3
InChIKey
UKQUXDRVODMRIU-UHFFFAOYSA-N
Compound name
2-propylheptyl 2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

679
Patents

226.19328 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.20056 159.7
[M+Na]+ 249.18250 163.7
[M-H]- 225.18600 158.9
[M+NH4]+ 244.22710 178.0
[M+K]+ 265.15644 162.5
[M+H-H2O]+ 209.19054 154.1
[M+HCOO]- 271.19148 178.9
[M+CH3COO]- 285.20713 195.3
[M+Na-2H]- 247.16795 158.8
[M]+ 226.19273 163.6
[M]- 226.19383 163.6
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