CID 86042257

2,6-dimethyl-1,5-heptadien-1-yl 2-methylpropanoate

Structural Information

Molecular Formula
C13H22O2
SMILES
CC(C)C(=O)OC=C(C)CCC=C(C)C
InChI
InChI=1S/C13H22O2/c1-10(2)7-6-8-12(5)9-15-13(14)11(3)4/h7,9,11H,6,8H2,1-5H3
InChIKey
KFZLFDVDGSIFBH-UHFFFAOYSA-N
Compound name
2,6-dimethylhepta-1,5-dienyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

210.16199 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.16927 153.2
[M+Na]+ 233.15121 157.9
[M-H]- 209.15471 152.9
[M+NH4]+ 228.19581 172.2
[M+K]+ 249.12515 156.9
[M+H-H2O]+ 193.15925 148.2
[M+HCOO]- 255.16019 172.0
[M+CH3COO]- 269.17584 190.9
[M+Na-2H]- 231.13666 151.8
[M]+ 210.16144 155.2
[M]- 210.16254 155.2
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

patents stripe