PubChemLite - Ly3499446 (C22H17ClF2N6OS)

Structural Information

Molecular Formula

SMILES

C=CC(=O)N1CCN(CC1)C2=NC=NC3=C(C(=C(C=C32)Cl)C4=C5C(=C(C=C4)F)SC(=N5)N)F

InChI

InChI=1S/C22H17ClF2N6OS/c1-2-15(32)30-5-7-31(8-6-30)21-12-9-13(23)16(17(25)18(12)27-10-28-21)11-3-4-14(24)20-19(11)29-22(26)33-20/h2-4,9-10H,1,5-8H2,(H2,26,29)

InChIKey

YNBBKDMAVRSYRE-UHFFFAOYSA-N

Compound name

1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

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]+	487.09138	207.8
[M+Na]+	509.07332	221.9
[M+NH4]+	504.11792	212.9
[M+K]+	525.04726	214.1
[M-H]-	485.07682	209.8
[M+Na-2H]-	507.05877	212.4
[M]+	486.08355	210.9
[M]-	486.08465	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.09138

207.8

[M+Na]+

509.07332

221.9

[M+NH4]+

504.11792

212.9

[M+K]+

525.04726

214.1

[M-H]-

485.07682

209.8

[M+Na-2H]-

507.05877

212.4

[M]+

486.08355

210.9

[M]-

486.08465

210.9

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

Ly3499446

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe