CID 17726

2-nitro-1-butene

Structural Information

Molecular Formula
C4H7NO2
SMILES
CCC(=C)[N+](=O)[O-]
InChI
InChI=1S/C4H7NO2/c1-3-4(2)5(6)7/h2-3H2,1H3
InChIKey
XMBCIDWARZDYSD-UHFFFAOYSA-N
Compound name
2-nitrobut-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

160
Patents

101.047676 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 102.05495 117.4
[M+Na]+ 124.03689 124.9
[M-H]- 100.04040 118.2
[M+NH4]+ 119.08150 139.9
[M+K]+ 140.01083 121.4
[M+H-H2O]+ 84.044936 118.1
[M+HCOO]- 146.04588 142.5
[M+CH3COO]- 160.06153 162.0
[M+Na-2H]- 122.02234 124.9
[M]+ 101.04713 115.6
[M]- 101.04822 115.6
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