CID 3073470

3-cyclohexene-1-carboxylic acid, 6-methyl-2-oxo-4-((4-(trifluoromethyl)phenyl)amino)-, ethyl ester

Structural Information

Molecular Formula
C17H18F3NO3
SMILES
CCOC(=O)C1C(CC(=CC1=O)NC2=CC=C(C=C2)C(F)(F)F)C
InChI
InChI=1S/C17H18F3NO3/c1-3-24-16(23)15-10(2)8-13(9-14(15)22)21-12-6-4-11(5-7-12)17(18,19)20/h4-7,9-10,15,21H,3,8H2,1-2H3
InChIKey
KIXRKKVDQHDHDZ-UHFFFAOYSA-N
Compound name
ethyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.12387 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.13115 176.3
[M+Na]+ 364.11309 183.2
[M-H]- 340.11659 178.9
[M+NH4]+ 359.15769 189.6
[M+K]+ 380.08703 179.3
[M+H-H2O]+ 324.12113 166.2
[M+HCOO]- 386.12207 192.9
[M+CH3COO]- 400.13772 214.0
[M+Na-2H]- 362.09854 176.2
[M]+ 341.12332 172.6
[M]- 341.12442 172.6
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.