CID 13301943

5,5-dimethyl-4-oxohexanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

139.09972 Da
Monoisotopic Mass

1.0
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

literature stripe

Patent stripe

patents stripe