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

112
Patents

111.06841 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.07569 122.6
[M+Na]+ 134.05763 132.4
[M-H]- 110.06113 124.0
[M+NH4]+ 129.10223 143.5
[M+K]+ 150.03157 132.2
[M+H-H2O]+ 94.065670 112.4
[M+HCOO]- 156.06661 142.1
[M+CH3COO]- 170.08226 183.2
[M+Na-2H]- 132.04308 130.1
[M]+ 111.06786 119.2
[M]- 111.06896 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