CID 103826

Dihydromyrcenyl acetate

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

2
References

2826
Patents

198.16199 Da
Monoisotopic Mass

3.4
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