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
5
Annotation Hits

34
References

14917
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 113.2
[M+Na]+ 112.03689 125.1
[M+NH4]+ 107.08150 121.9
[M+K]+ 128.01083 122.3
[M-H]- 88.040400 114.5
[M+Na-2H]- 110.02234 118.0
[M]+ 89.047127 115.0
[M]- 89.048225 115.0
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