441783-67-1 (C24H23F2N3OS2)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=C(S1)SCC)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C=CC=C4F)F)N)C#N

InChI

InChI=1S/C24H23F2N3OS2/c1-3-13-11-14(24(32-13)31-4-2)20-15(12-27)23(28)29(18-9-6-10-19(30)21(18)20)22-16(25)7-5-8-17(22)26/h5,7-8,11,20H,3-4,6,9-10,28H2,1-2H3

InChIKey

QSUQLNKJEDPCDZ-UHFFFAOYSA-N

Compound name

2-amino-1-(2,6-difluorophenyl)-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-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]+	472.132336	213.5
[M+Na]+	494.114278	225.4
[M-H]-	470.117784	218.3
[M+NH4]+	489.158883	223.3
[M+K]+	510.088218	214.7
[M+H-H2O]+	454.122320	198.7
[M+HCOO]-	516.123261	216.8
[M+CH3COO]-	530.138911	219.7
[M+Na-2H]-	492.099726	206.2
[M]+	471.12451142	208.8
[M]-	471.12560858	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.132336

213.5

[M+Na]+

494.114278

225.4

[M-H]-

470.117784

218.3

[M+NH4]+

489.158883

223.3

[M+K]+

510.088218

214.7

[M+H-H2O]+

454.122320

198.7

[M+HCOO]-

516.123261

216.8

[M+CH3COO]-

530.138911

219.7

[M+Na-2H]-

492.099726

206.2

[M]+

471.12451142

208.8

[M]-

471.12560858

208.8

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

441783-67-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe