CID 197322

Add 196022

Structural Information

Molecular Formula
C15H16ClNO3
SMILES
CC1CC(=CC(=O)C1C(=O)OC)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3
InChIKey
XFETUZOSYZRHMX-UHFFFAOYSA-N
Compound name
methyl 4-(4-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

293.08188 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.089156 164.5
[M+Na]+ 316.071098 172.5
[M-H]- 292.074604 171.3
[M+NH4]+ 311.115703 180.8
[M+K]+ 332.045038 168.0
[M+H-H2O]+ 276.079140 158.1
[M+HCOO]- 338.080081 182.2
[M+CH3COO]- 352.095731 203.8
[M+Na-2H]- 314.056546 166.0
[M]+ 293.08133142 166.4
[M]- 293.08242858 166.4
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