CID 637919

1-nitropropene

Structural Information

Molecular Formula
C3H5NO2
SMILES
C/C=C/[N+](=O)[O-]
InChI
InChI=1S/C3H5NO2/c1-2-3-4(5)6/h2-3H,1H3/b3-2+
InChIKey
RIHXMHKNTLBIPJ-NSCUHMNNSA-N
Compound name
(E)-1-nitroprop-1-ene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

666
Patents

87.03203 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 88.039306 112.9
[M+Na]+ 110.02125 121.2
[M-H]- 86.024754 113.9
[M+NH4]+ 105.06585 136.2
[M+K]+ 125.99519 117.5
[M+H-H2O]+ 70.029290 113.8
[M+HCOO]- 132.03023 139.3
[M+CH3COO]- 146.04588 157.5
[M+Na-2H]- 108.00670 122.3
[M]+ 87.031481 111.4
[M]- 87.032579 111.4
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