CID 112637

63270-18-8

Structural Information

Molecular Formula
C12H22O2
SMILES
CCC(=O)OC(C)C(C)CC=C(C)C
InChI
InChI=1S/C12H22O2/c1-6-12(13)14-11(5)10(4)8-7-9(2)3/h7,10-11H,6,8H2,1-5H3
InChIKey
JGCNEUQIMYRBBG-UHFFFAOYSA-N
Compound name
3,6-dimethylhept-5-en-2-yl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.16199 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 150.2
[M+Na]+ 221.15121 154.9
[M-H]- 197.15471 150.0
[M+NH4]+ 216.19581 169.7
[M+K]+ 237.12515 154.8
[M+H-H2O]+ 181.15925 145.2
[M+HCOO]- 243.16019 169.1
[M+CH3COO]- 257.17584 189.5
[M+Na-2H]- 219.13666 149.2
[M]+ 198.16144 152.6
[M]- 198.16254 152.6
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.