CID 119852

Myrtanyl acetate

Structural Information

Molecular Formula
C12H20O2
SMILES
CC(=O)OCC1CCC2CC1C2(C)C
InChI
InChI=1S/C12H20O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h9-11H,4-7H2,1-3H3
InChIKey
UWHRPSXEBAXLDR-UHFFFAOYSA-N
Compound name
(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

196.14633 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.15361 156.6
[M+Na]+ 219.13555 161.3
[M-H]- 195.13905 155.7
[M+NH4]+ 214.18015 175.9
[M+K]+ 235.10949 162.7
[M+H-H2O]+ 179.14359 148.5
[M+HCOO]- 241.14453 168.5
[M+CH3COO]- 255.16018 193.8
[M+Na-2H]- 217.12100 163.6
[M]+ 196.14578 169.1
[M]- 196.14688 169.1
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