CID 539249

Cyclogeranyl acetate

Structural Information

Molecular Formula
C12H20O2
SMILES
CC1=CCCC(C1COC(=O)C)(C)C
InChI
InChI=1S/C12H20O2/c1-9-6-5-7-12(3,4)11(9)8-14-10(2)13/h6,11H,5,7-8H2,1-4H3
InChIKey
OGVKVTLZVLENPM-UHFFFAOYSA-N
Compound name
(2,6,6-trimethylcyclohex-2-en-1-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

196.14633 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.15361 143.8
[M+Na]+ 219.13555 150.8
[M-H]- 195.13905 147.4
[M+NH4]+ 214.18015 165.7
[M+K]+ 235.10949 149.9
[M+H-H2O]+ 179.14359 139.2
[M+HCOO]- 241.14453 164.2
[M+CH3COO]- 255.16018 186.3
[M+Na-2H]- 217.12100 147.2
[M]+ 196.14578 144.6
[M]- 196.14688 144.6
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