CID 95537

1-nitropropan-2-ol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

105.042595 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 106.049871 117.3
[M+Na]+ 128.031813 124.4
[M-H]- 104.035319 116.7
[M+NH4]+ 123.076418 138.9
[M+K]+ 144.005753 121.1
[M+H-H2O]+ 88.039855 118.0
[M+HCOO]- 150.040796 141.2
[M+CH3COO]- 164.056446 159.1
[M+Na-2H]- 126.017261 124.9
[M]+ 105.04204642 115.3
[M]- 105.04314358 115.3
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