CID 6427493

Refchem:1093315

Structural Information

Molecular Formula
C12H20O2
SMILES
CC(C)[C@@]12CC[C@@](C1C2)(C)OC(=O)C
InChI
InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10?,11-,12+/m1/s1
InChIKey
MYCFGFMJUUNKBN-SAIIYOCFSA-N
Compound name
[(2R,5S)-2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
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 146.7
[M+Na]+ 219.13555 155.9
[M-H]- 195.13905 152.1
[M+NH4]+ 214.18015 167.9
[M+K]+ 235.10949 154.8
[M+H-H2O]+ 179.14359 143.8
[M+HCOO]- 241.14453 165.5
[M+CH3COO]- 255.16018 188.9
[M+Na-2H]- 217.12100 150.3
[M]+ 196.14578 151.4
[M]- 196.14688 151.4
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