CID 186702

4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol

Structural Information

Molecular Formula
C10H20O3
SMILES
CC1(CCC(CC1O)C(C)(C)O)O
InChI
InChI=1S/C10H20O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h7-8,11-13H,4-6H2,1-3H3
InChIKey
KANCZQSRUGHECB-UHFFFAOYSA-N
Compound name
4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

188.14125 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.14853 143.5
[M+Na]+ 211.13047 149.3
[M-H]- 187.13397 142.9
[M+NH4]+ 206.17507 163.6
[M+K]+ 227.10441 147.5
[M+H-H2O]+ 171.13851 140.5
[M+HCOO]- 233.13945 157.9
[M+CH3COO]- 247.15510 176.1
[M+Na-2H]- 209.11592 147.6
[M]+ 188.14070 139.0
[M]- 188.14180 139.0
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