CID 16206164

1,1-dimethyl-5-methyleneheptyl butyrate

Structural Information

Molecular Formula
C14H26O2
SMILES
CCCC(=O)OC(C)(C)CCCC(=C)CC
InChI
InChI=1S/C14H26O2/c1-6-9-13(15)16-14(4,5)11-8-10-12(3)7-2/h3,6-11H2,1-2,4-5H3
InChIKey
PGZPJUINMYJERW-UHFFFAOYSA-N
Compound name
(2-methyl-6-methylideneoctan-2-yl) butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.19328 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.200556 158.3
[M+Na]+ 249.182498 163.0
[M-H]- 225.186004 157.8
[M+NH4]+ 244.227103 176.8
[M+K]+ 265.156438 161.8
[M+H-H2O]+ 209.190540 153.4
[M+HCOO]- 271.191481 177.0
[M+CH3COO]- 285.207131 194.8
[M+Na-2H]- 247.167946 159.6
[M]+ 226.19273142 162.4
[M]- 226.19382858 162.4
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

No patent data available for this compound.