PubChemLite - Azd-9574 (C21H22F2N6O2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C(=C(C=C2)CN3CCN(CC3)C4=C(N=C(C=C4)C(=O)NC)F)F)NC1=O

InChI

InChI=1S/C21H22F2N6O2/c1-12-20(30)27-18-14(25-12)4-3-13(17(18)22)11-28-7-9-29(10-8-28)16-6-5-15(21(31)24-2)26-19(16)23/h3-6H,7-11H2,1-2H3,(H,24,31)(H,27,30)

InChIKey

WXRCLFFPZXJCLS-UHFFFAOYSA-N

Compound name

6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

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]+	429.18450	208.2
[M+Na]+	451.16644	216.5
[M-H]-	427.16994	208.3
[M+NH4]+	446.21104	210.9
[M+K]+	467.14038	207.3
[M+H-H2O]+	411.17448	193.4
[M+HCOO]-	473.17542	216.6
[M+CH3COO]-	487.19107	213.5
[M+Na-2H]-	449.15189	207.6
[M]+	428.17667	203.0
[M]-	428.17777	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.18450

208.2

[M+Na]+

451.16644

216.5

[M-H]-

427.16994

208.3

[M+NH4]+

446.21104

210.9

[M+K]+

467.14038

207.3

[M+H-H2O]+

411.17448

193.4

[M+HCOO]-

473.17542

216.6

[M+CH3COO]-

487.19107

213.5

[M+Na-2H]-

449.15189

207.6

[M]+

428.17667

203.0

[M]-

428.17777

203.0

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

Azd-9574

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe