CID 5364398

2-nitro-2-butene

Structural Information

Molecular Formula
C4H7NO2
SMILES
C/C=C(\C)/[N+](=O)[O-]
InChI
InChI=1S/C4H7NO2/c1-3-4(2)5(6)7/h3H,1-2H3/b4-3+
InChIKey
DAHZYRVPEHDLPG-ONEGZZNKSA-N
Compound name
(E)-2-nitrobut-2-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
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 117.5
[M+Na]+ 124.03689 125.2
[M-H]- 100.04040 118.4
[M+NH4]+ 119.08150 140.2
[M+K]+ 140.01083 121.6
[M+H-H2O]+ 84.044936 118.3
[M+HCOO]- 146.04588 142.6
[M+CH3COO]- 160.06153 161.3
[M+Na-2H]- 122.02234 125.1
[M]+ 101.04713 115.7
[M]- 101.04822 115.7
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