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]+ 140.10700 131.9
[M+Na]+ 162.08894 140.7
[M-H]- 138.09244 133.0
[M+NH4]+ 157.13354 151.8
[M+K]+ 178.06288 140.5
[M+H-H2O]+ 122.09698 121.4
[M+HCOO]- 184.09792 149.9
[M+CH3COO]- 198.11357 188.8
[M+Na-2H]- 160.07439 137.2
[M]+ 139.09917 128.5
[M]- 139.10027 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