CID 3039944

Brn 2113109

Structural Information

Molecular Formula
C12H12ClNO
SMILES
C1CC(=CC(=O)C1)NC2=CC=CC=C2Cl
InChI
InChI=1S/C12H12ClNO/c13-11-6-1-2-7-12(11)14-9-4-3-5-10(15)8-9/h1-2,6-8,14H,3-5H2
InChIKey
BRIBAVOXWBMTNC-UHFFFAOYSA-N
Compound name
3-(2-chloroanilino)cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

221.06075 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.06803 146.5
[M+Na]+ 244.04997 154.0
[M-H]- 220.05347 152.8
[M+NH4]+ 239.09457 165.3
[M+K]+ 260.02391 149.0
[M+H-H2O]+ 204.05801 140.3
[M+HCOO]- 266.05895 165.5
[M+CH3COO]- 280.07460 188.7
[M+Na-2H]- 242.03542 152.0
[M]+ 221.06020 144.9
[M]- 221.06130 144.9
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