CID 3072372

Brn 5441426

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 168.1
[M+Na]+ 310.14135 180.2
[M+NH4]+ 305.18595 175.3
[M+K]+ 326.11529 173.5
[M-H]- 286.14485 172.0
[M+Na-2H]- 308.12680 174.1
[M]+ 287.15158 170.7
[M]- 287.15268 170.7
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.