CID 398

2-nitropropane

Structural Information

Molecular Formula
C3H7NO2
SMILES
CC(C)[N+](=O)[O-]
InChI
InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3
InChIKey
FGLBSLMDCBOPQK-UHFFFAOYSA-N
Compound name
2-nitropropane
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

153
References

8445
Patents

89.047676 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 90.054952 113.4
[M+Na]+ 112.03689 125.0
[M+NH4]+ 107.08150 122.1
[M+K]+ 128.01083 123.0
[M-H]- 88.040400 114.5
[M+Na-2H]- 110.02234 117.9
[M]+ 89.047127 115.1
[M]- 89.048225 115.1
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