CID 3709577

2531-81-9

Structural Information

Molecular Formula
C6H11NO4
SMILES
CCC(C(=O)OCC)[N+](=O)[O-]
InChI
InChI=1S/C6H11NO4/c1-3-5(7(9)10)6(8)11-4-2/h5H,3-4H2,1-2H3
InChIKey
IENPWWUIYXMCJY-UHFFFAOYSA-N
Compound name
ethyl 2-nitrobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

161.0688 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.07608 132.0
[M+Na]+ 184.05802 141.7
[M+NH4]+ 179.10262 138.6
[M+K]+ 200.03196 140.8
[M-H]- 160.06152 131.4
[M+Na-2H]- 182.04347 134.2
[M]+ 161.06825 132.8
[M]- 161.06935 132.8
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