CID 32832

3-nitropropanol

Structural Information

Molecular Formula
C3H7NO3
SMILES
C(C[N+](=O)[O-])CO
InChI
InChI=1S/C3H7NO3/c5-3-1-2-4(6)7/h5H,1-3H2
InChIKey
YISPKQZWSIMXMX-UHFFFAOYSA-N
Compound name
3-nitropropan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

246
Patents

105.042595 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 106.049871 117.4
[M+Na]+ 128.031813 124.8
[M-H]- 104.035319 116.8
[M+NH4]+ 123.076418 139.1
[M+K]+ 144.005753 121.0
[M+H-H2O]+ 88.039855 118.1
[M+HCOO]- 150.040796 142.3
[M+CH3COO]- 164.056446 158.4
[M+Na-2H]- 126.017261 126.3
[M]+ 105.04204642 116.1
[M]- 105.04314358 116.1
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