CID 93025

3-nitro-2-butanol

Structural Information

Molecular Formula
C4H9NO3
SMILES
CC(C(C)O)[N+](=O)[O-]
InChI
InChI=1S/C4H9NO3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3
InChIKey
OJVOGABFNZDOOZ-UHFFFAOYSA-N
Compound name
3-nitrobutan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

267
Patents

119.05824 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.065516 121.7
[M+Na]+ 142.047458 128.3
[M-H]- 118.050964 121.1
[M+NH4]+ 137.092063 142.8
[M+K]+ 158.021398 125.2
[M+H-H2O]+ 102.055500 122.4
[M+HCOO]- 164.056441 144.4
[M+CH3COO]- 178.072091 162.9
[M+Na-2H]- 140.032906 127.6
[M]+ 119.05769142 119.5
[M]- 119.05878858 119.5
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