CID 12468309

2,2-dimethyl-3-oxobutanenitrile

Structural Information

Molecular Formula
C6H9NO
SMILES
CC(=O)C(C)(C)C#N
InChI
InChI=1S/C6H9NO/c1-5(8)6(2,3)4-7/h1-3H3
InChIKey
GWBVNZWGZJJONZ-UHFFFAOYSA-N
Compound name
2,2-dimethyl-3-oxobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

111.06841 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.07569 123.4
[M+Na]+ 134.05763 132.9
[M-H]- 110.06113 124.9
[M+NH4]+ 129.10223 144.3
[M+K]+ 150.03157 133.2
[M+H-H2O]+ 94.065670 113.3
[M+HCOO]- 156.06661 142.0
[M+CH3COO]- 170.08226 184.0
[M+Na-2H]- 132.04308 129.7
[M]+ 111.06786 119.4
[M]- 111.06896 119.4
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