CID 319671

2-nitrocyclohexane-1,3-diol

Structural Information

Molecular Formula
C6H11NO4
SMILES
C1CC(C(C(C1)O)[N+](=O)[O-])O
InChI
InChI=1S/C6H11NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h4-6,8-9H,1-3H2
InChIKey
MOARHLBZNDZIFZ-UHFFFAOYSA-N
Compound name
2-nitrocyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

161.0688 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.076076 130.3
[M+Na]+ 184.058018 135.8
[M-H]- 160.061524 131.1
[M+NH4]+ 179.102623 149.0
[M+K]+ 200.031958 130.6
[M+H-H2O]+ 144.066060 130.3
[M+HCOO]- 206.067001 150.2
[M+CH3COO]- 220.082651 165.4
[M+Na-2H]- 182.043466 136.0
[M]+ 161.06825142 123.8
[M]- 161.06934858 123.8
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