CID 10433

1,3-cyclohexanediol

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

C1CC(CC(C1)O)O

InChI

InChI=1S/C6H12O2/c7-5-2-1-3-6(8)4-5/h5-8H,1-4H2

InChIKey

RLMGYIOTPQVQJR-UHFFFAOYSA-N

Compound name

cyclohexane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 14158
Patents: 116.08373 Da
Monoisotopic Mass: 0.2
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]+	117.09101	123.3
[M+Na]+	139.07295	128.9
[M-H]-	115.07645	123.8
[M+NH4]+	134.11755	144.5
[M+K]+	155.04689	127.6
[M+H-H2O]+	99.080990	118.9
[M+HCOO]-	161.08193	141.9
[M+CH3COO]-	175.09758	163.2
[M+Na-2H]-	137.05840	128.4
[M]+	116.08318	117.3
[M]-	116.08428	117.3

Literature stripe

literature stripe

Patent stripe

patents stripe