CID 3060361

78050-80-3

Structural Information

Molecular Formula

C₂₂H₂₄F₃NO₃

SMILES

CCOC(=O)C1=C(NC2=C(C1C3=CC=CC=C3C(F)(F)F)C(=O)CC(C2)(C)C)C

InChI

InChI=1S/C22H24F3NO3/c1-5-29-20(28)17-12(2)26-15-10-21(3,4)11-16(27)19(15)18(17)13-8-6-7-9-14(13)22(23,24)25/h6-9,18,26H,5,10-11H2,1-4H3

InChIKey

ADRLFQYAAGFRPK-UHFFFAOYSA-N

Compound name

ethyl 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 407.17084 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	408.178116	197.1
[M+Na]+	430.160058	205.3
[M-H]-	406.163564	198.0
[M+NH4]+	425.204663	209.3
[M+K]+	446.133998	199.5
[M+H-H2O]+	390.168100	186.7
[M+HCOO]-	452.169041	206.3
[M+CH3COO]-	466.184691	224.3
[M+Na-2H]-	428.145506	195.7
[M]+	407.17029142	193.1
[M]-	407.17138858	193.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.