CID 98795

24706-50-1

Structural Information

Molecular Formula
C12H13NO
SMILES
C1CC(=CC(=O)C1)NC2=CC=CC=C2
InChI
InChI=1S/C12H13NO/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h1-3,5-6,9,13H,4,7-8H2
InChIKey
IVONJXTZXFTWNA-UHFFFAOYSA-N
Compound name
3-anilinocyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

187.09972 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.106996 139.1
[M+Na]+ 210.088938 144.9
[M-H]- 186.092444 145.4
[M+NH4]+ 205.133543 158.1
[M+K]+ 226.062878 141.8
[M+H-H2O]+ 170.096980 132.0
[M+HCOO]- 232.097921 162.8
[M+CH3COO]- 246.113571 183.8
[M+Na-2H]- 208.074386 146.0
[M]+ 187.09917142 135.0
[M]- 187.10026858 135.0
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