PubChemLite - 441783-52-4 (C25H24F3N3OS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC=CC=C4C(F)(F)F)N)C#N

InChI

InChI=1S/C25H24F3N3OS/c1-13-9-15(14(2)33-13)21-16(12-29)23(30)31(18-8-6-5-7-17(18)25(26,27)28)19-10-24(3,4)11-20(32)22(19)21/h5-9,21H,10-11,30H2,1-4H3

InChIKey

GIFVCJCULYCEJB-UHFFFAOYSA-N

Compound name

2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile

Related CIDs

2D Structure

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]+	472.16648	216.9
[M+Na]+	494.14842	229.5
[M-H]-	470.15192	220.8
[M+NH4]+	489.19302	228.0
[M+K]+	510.12236	219.0
[M+H-H2O]+	454.15646	200.9
[M+HCOO]-	516.15740	222.2
[M+CH3COO]-	530.17305	246.1
[M+Na-2H]-	492.13387	211.1
[M]+	471.15865	209.8
[M]-	471.15975	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.16648

216.9

[M+Na]+

494.14842

229.5

[M-H]-

470.15192

220.8

[M+NH4]+

489.19302

228.0

[M+K]+

510.12236

219.0

[M+H-H2O]+

454.15646

200.9

[M+HCOO]-

516.15740

222.2

[M+CH3COO]-

530.17305

246.1

[M+Na-2H]-

492.13387

211.1

[M]+

471.15865

209.8

[M]-

471.15975

209.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

441783-52-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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