CID 11435490

1079-01-2

Structural Information

Molecular Formula
C12H18O2
SMILES
CC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C
InChI
InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3/t10-,11-/m1/s1
InChIKey
BKATZVAUANSCKN-GHMZBOCLSA-N
Compound name
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

13
References

736
Patents

194.13068 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 141.7
[M+Na]+ 217.11990 147.9
[M+NH4]+ 212.16450 149.2
[M+K]+ 233.09384 141.6
[M-H]- 193.12340 137.6
[M+Na-2H]- 215.10535 139.8
[M]+ 194.13013 140.4
[M]- 194.13123 140.4
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