CID 7903

1-nitropropane

Structural Information

Molecular Formula
C3H7NO2
SMILES
CCC[N+](=O)[O-]
InChI
InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3
InChIKey
JSZOAYXJRCEYSX-UHFFFAOYSA-N
Compound name
1-nitropropane
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

34
References

17071
Patents

89.047676 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 90.054952 114.2
[M+Na]+ 112.036894 122.1
[M-H]- 88.040400 115.1
[M+NH4]+ 107.081499 137.3
[M+K]+ 128.010834 118.9
[M+H-H2O]+ 72.044936 115.0
[M+HCOO]- 134.045877 140.4
[M+CH3COO]- 148.061527 159.4
[M+Na-2H]- 110.022342 123.5
[M]+ 89.04712742 113.4
[M]- 89.04822458 113.4
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