CID 32735

6,6-dimethylbicyclo[3.1.1]heptan-2-one

Structural Information

Molecular Formula
C9H14O
SMILES
CC1(C2CCC(=O)C1C2)C
InChI
InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3
InChIKey
XZFDKWMYCUEKSS-UHFFFAOYSA-N
Compound name
6,6-dimethylbicyclo[3.1.1]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

23
References

499
Patents

138.10446 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.11174 126.1
[M+Na]+ 161.09368 132.8
[M+NH4]+ 156.13828 134.7
[M+K]+ 177.06762 126.2
[M-H]- 137.09718 122.6
[M+Na-2H]- 159.07913 124.9
[M]+ 138.10391 125.0
[M]- 138.10501 125.0
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