CID 77049

4-oxobutanenitrile

Structural Information

Molecular Formula
C4H5NO
SMILES
C(CC#N)C=O
InChI
InChI=1S/C4H5NO/c5-3-1-2-4-6/h4H,1-2H2
InChIKey
CGFGIKNLZTZJDE-UHFFFAOYSA-N
Compound name
4-oxobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

566
Patents

83.03712 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 84.044396 111.2
[M+Na]+ 106.026338 121.3
[M-H]- 82.029844 112.5
[M+NH4]+ 101.070943 132.9
[M+K]+ 122.000278 121.2
[M+H-H2O]+ 66.034380 100.7
[M+HCOO]- 128.035321 132.7
[M+CH3COO]- 142.050971 177.6
[M+Na-2H]- 104.011786 119.4
[M]+ 83.03657142 107.6
[M]- 83.03766858 107.6
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