CID 136441

3-nitroprop-1-ene

Structural Information

Molecular Formula
C3H5NO2
SMILES
C=CC[N+](=O)[O-]
InChI
InChI=1S/C3H5NO2/c1-2-3-4(5)6/h2H,1,3H2
InChIKey
VLISOFDTMSFZPP-UHFFFAOYSA-N
Compound name
3-nitroprop-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

937
Patents

87.03203 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 88.039306 112.8
[M+Na]+ 110.02125 120.9
[M-H]- 86.024754 113.7
[M+NH4]+ 105.06585 135.9
[M+K]+ 125.99519 117.2
[M+H-H2O]+ 70.029290 113.6
[M+HCOO]- 132.03023 139.1
[M+CH3COO]- 146.04588 158.2
[M+Na-2H]- 108.00670 122.1
[M]+ 87.031481 111.3
[M]- 87.032579 111.3
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