CID 12252

2-nitroethanol

Structural Information

Molecular Formula
C2H5NO3
SMILES
C(CO)[N+](=O)[O-]
InChI
InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2
InChIKey
KIPMDPDAFINLIV-UHFFFAOYSA-N
Compound name
2-nitroethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

3668
Patents

91.02694 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 92.034216 112.6
[M+Na]+ 114.01616 120.3
[M-H]- 90.019664 112.1
[M+NH4]+ 109.06076 134.8
[M+K]+ 129.99010 116.9
[M+H-H2O]+ 74.024200 113.5
[M+HCOO]- 136.02514 137.8
[M+CH3COO]- 150.04079 155.3
[M+Na-2H]- 112.00161 122.0
[M]+ 91.026391 110.9
[M]- 91.027489 110.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.