CID 91172

4-hydroxy-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one

Structural Information

Molecular Formula
C10H16O2
SMILES
CC1(C2C1CC(C(=O)C2)(C)O)C
InChI
InChI=1S/C10H16O2/c1-9(2)6-4-8(11)10(3,12)5-7(6)9/h6-7,12H,4-5H2,1-3H3
InChIKey
ZPUQSQULULBFIN-UHFFFAOYSA-N
Compound name
4-hydroxy-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.11504 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.122316 137.1
[M+Na]+ 191.104258 148.0
[M-H]- 167.107764 141.9
[M+NH4]+ 186.148863 157.6
[M+K]+ 207.078198 146.2
[M+H-H2O]+ 151.112300 134.3
[M+HCOO]- 213.113241 155.1
[M+CH3COO]- 227.128891 182.2
[M+Na-2H]- 189.089706 143.6
[M]+ 168.11449142 139.5
[M]- 168.11558858 139.5
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

No patent data available for this compound.