CID 3073469

149221-28-3

Structural Information

Molecular Formula
C20H27NO3
SMILES
CCOC(=O)C1C(CC(=CC1=O)NC2=CC=C(C=C2)C(C)(C)C)C
InChI
InChI=1S/C20H27NO3/c1-6-24-19(23)18-13(2)11-16(12-17(18)22)21-15-9-7-14(8-10-15)20(3,4)5/h7-10,12-13,18,21H,6,11H2,1-5H3
InChIKey
PUPWCJYDJOXREI-UHFFFAOYSA-N
Compound name
ethyl 4-(4-tert-butylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1991 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.20638 179.8
[M+Na]+ 352.18832 185.2
[M-H]- 328.19182 186.2
[M+NH4]+ 347.23292 193.9
[M+K]+ 368.16226 182.2
[M+H-H2O]+ 312.19636 172.3
[M+HCOO]- 374.19730 198.8
[M+CH3COO]- 388.21295 214.9
[M+Na-2H]- 350.17377 180.2
[M]+ 329.19855 180.7
[M]- 329.19965 180.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.