CID 96223

Cyclohexanepropanenitrile, 2-oxo-

Structural Information

Molecular Formula
C9H13NO
SMILES
C1CCC(=O)C(C1)CCC#N
InChI
InChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8H,1-6H2
InChIKey
SPTVCXKSSRBTMN-UHFFFAOYSA-N
Compound name
3-(2-oxocyclohexyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

141
Patents

151.09972 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.106996 130.8
[M+Na]+ 174.088938 139.0
[M-H]- 150.092444 133.8
[M+NH4]+ 169.133543 150.0
[M+K]+ 190.062878 136.2
[M+H-H2O]+ 134.096980 119.3
[M+HCOO]- 196.097921 148.4
[M+CH3COO]- 210.113571 188.7
[M+Na-2H]- 172.074386 135.6
[M]+ 151.09917142 123.1
[M]- 151.10026858 123.1
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