CID 184360

104675-23-2

Structural Information

Molecular Formula
C13H12N2O
SMILES
C1CC(=CC(=O)C1)NC2=CC=CC=C2C#N
InChI
InChI=1S/C13H12N2O/c14-9-10-4-1-2-7-13(10)15-11-5-3-6-12(16)8-11/h1-2,4,7-8,15H,3,5-6H2
InChIKey
HCMIHVZZMOSHIE-UHFFFAOYSA-N
Compound name
2-[(3-oxocyclohexen-1-yl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

18
Patents

212.09496 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.10224 149.8
[M+Na]+ 235.08418 158.7
[M-H]- 211.08768 155.1
[M+NH4]+ 230.12878 166.1
[M+K]+ 251.05812 153.3
[M+H-H2O]+ 195.09222 136.4
[M+HCOO]- 257.09316 169.4
[M+CH3COO]- 271.10881 200.6
[M+Na-2H]- 233.06963 154.6
[M]+ 212.09441 141.6
[M]- 212.09551 141.6
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