CID 12841216

17983-30-1

Structural Information

Molecular Formula
C7H9NO
SMILES
C1CC(CC(=O)C1)C#N
InChI
InChI=1S/C7H9NO/c8-5-6-2-1-3-7(9)4-6/h6H,1-4H2
InChIKey
PVUOBVLYQILCTE-UHFFFAOYSA-N
Compound name
3-oxocyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

123.06841 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.075686 122.9
[M+Na]+ 146.057628 131.8
[M-H]- 122.061134 126.2
[M+NH4]+ 141.102233 143.1
[M+K]+ 162.031568 129.5
[M+H-H2O]+ 106.065670 111.7
[M+HCOO]- 168.066611 141.1
[M+CH3COO]- 182.082261 183.3
[M+Na-2H]- 144.043076 128.6
[M]+ 123.06786142 114.5
[M]- 123.06895858 114.5
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