CID 110677

5581-31-7

Structural Information

Molecular Formula
C10H20O4
SMILES
CC1(CCC(CC1O)C(C)(CO)O)O
InChI
InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3
InChIKey
QEFNQQRVZDFDIJ-UHFFFAOYSA-N
Compound name
4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

204.13615 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.143426 147.3
[M+Na]+ 227.125368 152.5
[M-H]- 203.128874 145.2
[M+NH4]+ 222.169973 165.9
[M+K]+ 243.099308 150.4
[M+H-H2O]+ 187.133410 144.3
[M+HCOO]- 249.134351 160.3
[M+CH3COO]- 263.150001 176.0
[M+Na-2H]- 225.110816 151.0
[M]+ 204.13560142 142.4
[M]- 204.13669858 142.4
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