CID 2763080

2,2-dimethyl-4-oxobutanenitrile

Structural Information

Molecular Formula
C6H9NO
SMILES
CC(C)(CC=O)C#N
InChI
InChI=1S/C6H9NO/c1-6(2,5-7)3-4-8/h4H,3H2,1-2H3
InChIKey
LZDOLLMSOPKBIE-UHFFFAOYSA-N
Compound name
2,2-dimethyl-4-oxobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

111.06841 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.075686 122.6
[M+Na]+ 134.057628 132.4
[M-H]- 110.061134 124.0
[M+NH4]+ 129.102233 143.5
[M+K]+ 150.031568 132.2
[M+H-H2O]+ 94.065670 112.4
[M+HCOO]- 156.066611 142.1
[M+CH3COO]- 170.082261 183.2
[M+Na-2H]- 132.043076 130.1
[M]+ 111.06786142 119.2
[M]- 111.06895858 119.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe