CID 92784

Sabinaketone

Structural Information

Molecular Formula
C9H14O
SMILES
CC(C)C12CCC(=O)C1C2
InChI
InChI=1S/C9H14O/c1-6(2)9-4-3-8(10)7(9)5-9/h6-7H,3-5H2,1-2H3
InChIKey
MDDYCNAAAZKNAJ-UHFFFAOYSA-N
Compound name
5-propan-2-ylbicyclo[3.1.0]hexan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

41
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 131.9
[M+Na]+ 161.09368 143.5
[M+NH4]+ 156.13828 143.3
[M+K]+ 177.06762 139.1
[M-H]- 137.09718 140.2
[M+Na-2H]- 159.07913 139.3
[M]+ 138.10391 137.1
[M]- 138.10501 137.1
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