CID 16206160

1,1-dimethyl-5-methyleneheptyl isobutyrate

Structural Information

Molecular Formula
C14H26O2
SMILES
CCC(=C)CCCC(C)(C)OC(=O)C(C)C
InChI
InChI=1S/C14H26O2/c1-7-12(4)9-8-10-14(5,6)16-13(15)11(2)3/h11H,4,7-10H2,1-3,5-6H3
InChIKey
TVEVQXMPYUHNIH-UHFFFAOYSA-N
Compound name
(2-methyl-6-methylideneoctan-2-yl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.19328 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.200556 157.7
[M+Na]+ 249.182498 162.2
[M-H]- 225.186004 157.3
[M+NH4]+ 244.227103 176.2
[M+K]+ 265.156438 161.5
[M+H-H2O]+ 209.190540 153.0
[M+HCOO]- 271.191481 175.4
[M+CH3COO]- 285.207131 195.6
[M+Na-2H]- 247.167946 157.8
[M]+ 226.19273142 161.2
[M]- 226.19382858 161.2
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.