PubChemLite - 311784-12-0 (C25H24F3N3OS)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=CC=C4C(F)(F)F)N)C#N

InChI

InChI=1S/C25H24F3N3OS/c1-24(2,3)20-12-11-19(33-20)21-14(13-29)23(30)31(17-9-6-10-18(32)22(17)21)16-8-5-4-7-15(16)25(26,27)28/h4-5,7-8,11-12,21H,6,9-10,30H2,1-3H3

InChIKey

YEECNBLWAJOOBO-UHFFFAOYSA-N

Compound name

2-amino-4-(5-tert-butylthiophen-2-yl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-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	221.1
[M+Na]+	494.14842	231.3
[M-H]-	470.15192	224.3
[M+NH4]+	489.19302	229.8
[M+K]+	510.12236	221.6
[M+H-H2O]+	454.15646	204.6
[M+HCOO]-	516.15740	224.9
[M+CH3COO]-	530.17305	244.1
[M+Na-2H]-	492.13387	215.8
[M]+	471.15865	212.1
[M]-	471.15975	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.16648

221.1

[M+Na]+

494.14842

231.3

[M-H]-

470.15192

224.3

[M+NH4]+

489.19302

229.8

[M+K]+

510.12236

221.6

[M+H-H2O]+

454.15646

204.6

[M+HCOO]-

516.15740

224.9

[M+CH3COO]-

530.17305

244.1

[M+Na-2H]-

492.13387

215.8

[M]+

471.15865

212.1

[M]-

471.15975

212.1

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

311784-12-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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