CID 14235

Myrcenylacetate

Structural Information

Molecular Formula
C12H20O2
SMILES
CC(=O)OC(C)(C)CCCC(=C)C=C
InChI
InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3
InChIKey
DCXXKSXLKWAZNO-UHFFFAOYSA-N
Compound name
(2-methyl-6-methylideneoct-7-en-2-yl) acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

1874
Patents

196.14633 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 147.1
[M+Na]+ 219.135548 152.9
[M-H]- 195.139054 147.0
[M+NH4]+ 214.180153 166.7
[M+K]+ 235.109488 151.6
[M+H-H2O]+ 179.143590 142.7
[M+HCOO]- 241.144531 166.6
[M+CH3COO]- 255.160181 187.8
[M+Na-2H]- 217.120996 149.5
[M]+ 196.14578142 149.7
[M]- 196.14687858 149.7
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