CID 11020973

Schembl7871600

Structural Information

Molecular Formula

C₁₅H₂₆O₂

SMILES

CC(C)(C1CCC(CC1)O)C2CCC(=O)CC2

InChI

InChI=1S/C15H26O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h11-13,16H,3-10H2,1-2H3

InChIKey

VXOIZCXQZJOEMS-UHFFFAOYSA-N

Compound name

4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 238.19328 Da
Monoisotopic Mass: 2.7
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]+	239.200556	158.6
[M+Na]+	261.182498	160.7
[M-H]-	237.186004	162.2
[M+NH4]+	256.227103	175.3
[M+K]+	277.156438	158.0
[M+H-H2O]+	221.190540	152.5
[M+HCOO]-	283.191481	171.5
[M+CH3COO]-	297.207131	190.6
[M+Na-2H]-	259.167946	159.2
[M]+	238.19273142	150.1
[M]-	238.19382858	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe