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

3561
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

literature stripe

Patent stripe

patents stripe