CID 109340

Myrcenylacetat

Structural Information

Molecular Formula
C12H20O2
SMILES
CC(=CCCC(COC(=O)C)C=C)C
InChI
InChI=1S/C12H20O2/c1-5-12(9-14-11(4)13)8-6-7-10(2)3/h5,7,12H,1,6,8-9H2,2-4H3
InChIKey
WZJLVKCNKMFUGH-UHFFFAOYSA-N
Compound name
(2-ethenyl-6-methylhept-5-enyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

196.14633 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 148.7
[M+Na]+ 219.135548 153.9
[M-H]- 195.139054 148.4
[M+NH4]+ 214.180153 168.2
[M+K]+ 235.109488 152.6
[M+H-H2O]+ 179.143590 143.6
[M+HCOO]- 241.144531 168.7
[M+CH3COO]- 255.160181 187.7
[M+Na-2H]- 217.120996 149.0
[M]+ 196.14578142 151.0
[M]- 196.14687858 151.0
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