CID 109318

3,7-dimethyloct-1-en-3-yl acetate

Structural Information

Molecular Formula
C12H22O2
SMILES
CC(C)CCCC(C)(C=C)OC(=O)C
InChI
InChI=1S/C12H22O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,10H,1,7-9H2,2-5H3
InChIKey
DMSMQGBPJBKXNU-UHFFFAOYSA-N
Compound name
3,7-dimethyloct-1-en-3-yl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

198.16199 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 148.9
[M+Na]+ 221.15121 154.5
[M-H]- 197.15471 148.8
[M+NH4]+ 216.19581 168.6
[M+K]+ 237.12515 153.8
[M+H-H2O]+ 181.15925 144.4
[M+HCOO]- 243.16019 168.2
[M+CH3COO]- 257.17584 188.7
[M+Na-2H]- 219.13666 151.3
[M]+ 198.16144 152.3
[M]- 198.16254 152.3
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