CID 6442144

(1e)-1-nitrobut-1-ene

Structural Information

Molecular Formula
C4H7NO2
SMILES
CC/C=C/[N+](=O)[O-]
InChI
InChI=1S/C4H7NO2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3/b4-3+
InChIKey
UTANVCZNJLPXGK-ONEGZZNKSA-N
Compound name
(E)-1-nitrobut-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

101.047676 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 102.05495 117.8
[M+Na]+ 124.03689 125.7
[M-H]- 100.04040 118.6
[M+NH4]+ 119.08150 140.5
[M+K]+ 140.01083 121.7
[M+H-H2O]+ 84.044936 118.5
[M+HCOO]- 146.04588 143.9
[M+CH3COO]- 160.06153 160.6
[M+Na-2H]- 122.02234 126.6
[M]+ 101.04713 116.7
[M]- 101.04822 116.7
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