CID 28905612

5,5-dimethyl-3-oxohexanenitrile

Structural Information

Molecular Formula
C8H13NO
SMILES
CC(C)(C)CC(=O)CC#N
InChI
InChI=1S/C8H13NO/c1-8(2,3)6-7(10)4-5-9/h4,6H2,1-3H3
InChIKey
MCQFYSVKFNTDKV-UHFFFAOYSA-N
Compound name
5,5-dimethyl-3-oxohexanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

139.09972 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.106996 131.9
[M+Na]+ 162.088938 140.7
[M-H]- 138.092444 133.0
[M+NH4]+ 157.133543 151.8
[M+K]+ 178.062878 140.5
[M+H-H2O]+ 122.096980 121.4
[M+HCOO]- 184.097921 149.9
[M+CH3COO]- 198.113571 188.8
[M+Na-2H]- 160.074386 137.2
[M]+ 139.09917142 128.5
[M]- 139.10026858 128.5
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