476483-96-2 (C22H19BrFN3OS2)

Structural Information

Molecular Formula

SMILES

CCSC1=C(C=CS1)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C=C(C=C4)Br)F)N)C#N

InChI

InChI=1S/C22H19BrFN3OS2/c1-2-29-22-13(8-9-30-22)19-14(11-25)21(26)27(16-7-6-12(23)10-15(16)24)17-4-3-5-18(28)20(17)19/h6-10,19H,2-5,26H2,1H3

InChIKey

MIUNKPYXDUQUNL-UHFFFAOYSA-N

Compound name

2-amino-1-(4-bromo-2-fluorophenyl)-4-(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]+	504.020976	201.3
[M+Na]+	526.002918	216.3
[M-H]-	502.006424	208.5
[M+NH4]+	521.047523	213.6
[M+K]+	541.976858	199.2
[M+H-H2O]+	486.010960	193.7
[M+HCOO]-	548.011901	207.2
[M+CH3COO]-	562.027551	210.2
[M+Na-2H]-	523.988366	198.2
[M]+	503.01315142	213.2
[M]-	503.01424858	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.020976

201.3

[M+Na]+

526.002918

216.3

[M-H]-

502.006424

208.5

[M+NH4]+

521.047523

213.6

[M+K]+

541.976858

199.2

[M+H-H2O]+

486.010960

193.7

[M+HCOO]-

548.011901

207.2

[M+CH3COO]-

562.027551

210.2

[M+Na-2H]-

523.988366

198.2

[M]+

503.01315142

213.2

[M]-

503.01424858

213.2

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

476483-96-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe