CID 521972

1-isopropenyl-4-methylhex-5-enyl acetate

Structural Information

Molecular Formula
C12H20O2
SMILES
CC(CCC(C(=C)C)OC(=O)C)C=C
InChI
InChI=1S/C12H20O2/c1-6-10(4)7-8-12(9(2)3)14-11(5)13/h6,10,12H,1-2,7-8H2,3-5H3
InChIKey
ATOCHKMVAHBPNF-UHFFFAOYSA-N
Compound name
2,6-dimethylocta-1,7-dien-3-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 148.1
[M+Na]+ 219.135548 153.1
[M-H]- 195.139054 147.9
[M+NH4]+ 214.180153 167.5
[M+K]+ 235.109488 152.3
[M+H-H2O]+ 179.143590 143.2
[M+HCOO]- 241.144531 167.2
[M+CH3COO]- 255.160181 189.3
[M+Na-2H]- 217.120996 147.3
[M]+ 196.14578142 149.9
[M]- 196.14687858 149.9
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.