CID 70693531

Chembl2106026

Structural Information

Molecular Formula
C12H20O2
SMILES
CC(=O)OC1C[C@@]2(CC[C@H]1C2(C)C)C
InChI
InChI=1S/C12H20O2/c1-8(13)14-10-7-12(4)6-5-9(10)11(12,2)3/h9-10H,5-7H2,1-4H3/t9-,10?,12+/m1/s1
InChIKey
KCDFSJZEDNTQMC-MAZPRZIYSA-N
Compound name
[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

31
Patents

196.14633 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 146.3
[M+Na]+ 219.135548 154.8
[M-H]- 195.139054 149.6
[M+NH4]+ 214.180153 175.2
[M+K]+ 235.109488 152.9
[M+H-H2O]+ 179.143590 143.9
[M+HCOO]- 241.144531 166.1
[M+CH3COO]- 255.160181 185.5
[M+Na-2H]- 217.120996 149.3
[M]+ 196.14578142 148.0
[M]- 196.14687858 148.0
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