CID 92187

2-nitro-1-propanol

Structural Information

Molecular Formula
C3H7NO3
SMILES
CC(CO)[N+](=O)[O-]
InChI
InChI=1S/C3H7NO3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3
InChIKey
PCNWBUOSTLGPMI-UHFFFAOYSA-N
Compound name
2-nitropropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

298
Patents

105.042595 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 106.04987 116.6
[M+Na]+ 128.03181 127.1
[M+NH4]+ 123.07642 124.3
[M+K]+ 144.00575 126.0
[M-H]- 104.03532 116.6
[M+Na-2H]- 126.01726 119.9
[M]+ 105.04205 117.7
[M]- 105.04314 117.7
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