CID 293640

3-(2,6-dioxocyclohexyl)propanenitrile

Structural Information

Molecular Formula
C9H11NO2
SMILES
C1CC(=O)C(C(=O)C1)CCC#N
InChI
InChI=1S/C9H11NO2/c10-6-2-3-7-8(11)4-1-5-9(7)12/h7H,1-5H2
InChIKey
LQVPJLFILJGCEX-UHFFFAOYSA-N
Compound name
3-(2,6-dioxocyclohexyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

18
Patents

165.07898 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.08626 132.3
[M+Na]+ 188.06820 141.4
[M-H]- 164.07170 135.6
[M+NH4]+ 183.11280 151.1
[M+K]+ 204.04214 138.7
[M+H-H2O]+ 148.07624 120.9
[M+HCOO]- 210.07718 150.3
[M+CH3COO]- 224.09283 190.8
[M+Na-2H]- 186.05365 136.5
[M]+ 165.07843 125.6
[M]- 165.07953 125.6
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

No patent data available for this compound.