PubChemLite - R-343 (C21H17F3N6O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)COC1=CC=CC(=C1)NC2=NC=C(C(=N2)NC3=CC4=C(C=C3)OC(C(=O)N4)(F)F)F

InChI

InChI=1S/C21H17F3N6O4/c1-25-17(31)10-33-13-4-2-3-11(7-13)28-20-26-9-14(22)18(30-20)27-12-5-6-16-15(8-12)29-19(32)21(23,24)34-16/h2-9H,10H2,1H3,(H,25,31)(H,29,32)(H2,26,27,28,30)

InChIKey

MOXXQFNQDDSJHT-UHFFFAOYSA-N

Compound name

2-[3-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

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]+	475.13362	201.6
[M+Na]+	497.11556	210.4
[M+NH4]+	492.16016	204.3
[M+K]+	513.08950	204.4
[M-H]-	473.11906	202.6
[M+Na-2H]-	495.10101	206.5
[M]+	474.12579	202.6
[M]-	474.12689	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.13362

201.6

[M+Na]+

497.11556

210.4

[M+NH4]+

492.16016

204.3

[M+K]+

513.08950

204.4

[M-H]-

473.11906

202.6

[M+Na-2H]-

495.10101

206.5

[M]+

474.12579

202.6

[M]-

474.12689

202.6

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

R-343

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe