CID 11041106

130912-76-4

Structural Information

Molecular Formula
C10H16O2
SMILES
C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)(C)O
InChI
InChI=1S/C10H16O2/c1-6-7-4-10(7,5-8(6)11)9(2,3)12/h6-7,12H,4-5H2,1-3H3/t6-,7-,10-/m1/s1
InChIKey
BWIMEHVFTVSHCC-BRDIYROLSA-N
Compound name
(1R,4R,5R)-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.11504 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.12232 137.0
[M+Na]+ 191.10426 147.6
[M-H]- 167.10776 141.6
[M+NH4]+ 186.14886 157.2
[M+K]+ 207.07820 144.8
[M+H-H2O]+ 151.11230 134.3
[M+HCOO]- 213.11324 155.8
[M+CH3COO]- 227.12889 181.3
[M+Na-2H]- 189.08971 142.9
[M]+ 168.11449 140.1
[M]- 168.11559 140.1
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

No patent data available for this compound.