CID 11789280

4,4-dimethyl-3-oxohexanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

139.09972 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.10700 131.2
[M+Na]+ 162.08894 140.7
[M+NH4]+ 157.13354 135.3
[M+K]+ 178.06288 133.1
[M-H]- 138.09244 123.1
[M+Na-2H]- 160.07439 132.5
[M]+ 139.09917 129.3
[M]- 139.10027 129.3
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