CID 220297

2-oxocyclohexanecarbonitrile

Structural Information

Molecular Formula
C7H9NO
SMILES
C1CCC(=O)C(C1)C#N
InChI
InChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h6H,1-4H2
InChIKey
RWMVCOUKVCLWIC-UHFFFAOYSA-N
Compound name
2-oxocyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

272
Patents

123.06841 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.07569 127.5
[M+Na]+ 146.05763 138.3
[M+NH4]+ 141.10223 133.0
[M+K]+ 162.03157 129.2
[M-H]- 122.06113 122.2
[M+Na-2H]- 144.04308 130.5
[M]+ 123.06786 126.5
[M]- 123.06896 126.5
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