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

2
Annotation Hits: 0
References: 0
Patents: 168.11504 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	169.122316	137.0
[M+Na]+	191.104258	147.6
[M-H]-	167.107764	141.6
[M+NH4]+	186.148863	157.2
[M+K]+	207.078198	144.8
[M+H-H2O]+	151.112300	134.3
[M+HCOO]-	213.113241	155.8
[M+CH3COO]-	227.128891	181.3
[M+Na-2H]-	189.089706	142.9
[M]+	168.11449142	140.1
[M]-	168.11558858	140.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.