CID 3072372

142458-15-9

Structural Information

Molecular Formula
C17H21NO3
SMILES
CCC1=CC=C(C=C1)NC2=CC(=O)C(C(C2)C)C(=O)OC
InChI
InChI=1S/C17H21NO3/c1-4-12-5-7-13(8-6-12)18-14-9-11(2)16(15(19)10-14)17(20)21-3/h5-8,10-11,16,18H,4,9H2,1-3H3
InChIKey
JUSHIWVTRFXHCW-UHFFFAOYSA-N
Compound name
methyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

287.15213 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.15941 166.8
[M+Na]+ 310.14135 173.1
[M-H]- 286.14485 173.5
[M+NH4]+ 305.18595 182.5
[M+K]+ 326.11529 170.1
[M+H-H2O]+ 270.14939 159.2
[M+HCOO]- 332.15033 188.4
[M+CH3COO]- 346.16598 206.1
[M+Na-2H]- 308.12680 167.8
[M]+ 287.15158 167.2
[M]- 287.15268 167.2
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

No patent data available for this compound.