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

12
Patents

165.07898 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.086256 132.3
[M+Na]+ 188.068198 141.4
[M-H]- 164.071704 135.6
[M+NH4]+ 183.112803 151.1
[M+K]+ 204.042138 138.7
[M+H-H2O]+ 148.076240 120.9
[M+HCOO]- 210.077181 150.3
[M+CH3COO]- 224.092831 190.8
[M+Na-2H]- 186.053646 136.5
[M]+ 165.07843142 125.6
[M]- 165.07952858 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

literature stripe

Patent stripe

patents stripe