CID 85698844

2-propylheptyl 2-methylprop-2-enoate

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

711
Patents

226.19328 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.200556 159.7
[M+Na]+ 249.182498 163.7
[M-H]- 225.186004 158.9
[M+NH4]+ 244.227103 178.0
[M+K]+ 265.156438 162.5
[M+H-H2O]+ 209.190540 154.1
[M+HCOO]- 271.191481 178.9
[M+CH3COO]- 285.207131 195.3
[M+Na-2H]- 247.167946 158.8
[M]+ 226.19273142 163.6
[M]- 226.19382858 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