CID 15293

2-cyclohexylpropane-1,3-diol

Structural Information

Molecular Formula
C9H18O2
SMILES
C1CCC(CC1)C(CO)CO
InChI
InChI=1S/C9H18O2/c10-6-9(7-11)8-4-2-1-3-5-8/h8-11H,1-7H2
InChIKey
CMNVSZHIHFLQFS-UHFFFAOYSA-N
Compound name
2-cyclohexylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

131
Patents

158.13068 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.13796 136.8
[M+Na]+ 181.11990 145.6
[M+NH4]+ 176.16450 144.9
[M+K]+ 197.09384 140.5
[M-H]- 157.12340 137.4
[M+Na-2H]- 179.10535 140.3
[M]+ 158.13013 137.9
[M]- 158.13123 137.9
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