PubChemLite - Ab-836 (C20H15F3N4O2)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CNC(=O)C2=CC(=C(C=C21)F)F)N(C)C(=O)NC3=CC(=C(C=C3)F)C#N

InChI

InChI=1S/C20H15F3N4O2/c1-10(15-9-25-19(28)14-7-18(23)17(22)6-13(14)15)27(2)20(29)26-12-3-4-16(21)11(5-12)8-24/h3-7,9-10H,1-2H3,(H,25,28)(H,26,29)/t10-/m1/s1

InChIKey

WKCMLORRPISTPL-SNVBAGLBSA-N

Compound name

3-(3-cyano-4-fluorophenyl)-1-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea

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]+	401.12200	194.9
[M+Na]+	423.10394	205.0
[M-H]-	399.10744	195.9
[M+NH4]+	418.14854	203.4
[M+K]+	439.07788	197.9
[M+H-H2O]+	383.11198	176.9
[M+HCOO]-	445.11292	208.4
[M+CH3COO]-	459.12857	237.9
[M+Na-2H]-	421.08939	193.3
[M]+	400.11417	186.9
[M]-	400.11527	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.12200

194.9

[M+Na]+

423.10394

205.0

[M-H]-

399.10744

195.9

[M+NH4]+

418.14854

203.4

[M+K]+

439.07788

197.9

[M+H-H2O]+

383.11198

176.9

[M+HCOO]-

445.11292

208.4

[M+CH3COO]-

459.12857

237.9

[M+Na-2H]-

421.08939

193.3

[M]+

400.11417

186.9

[M]-

400.11527

186.9

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

Ab-836

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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