PubChemLite - Schembl4636086 (C18H13Cl2FN4O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1CC2=N[C@@H](C(=O)NN2)CO)F)OC3=CC(=CC(=C3)C#N)Cl)Cl

InChI

InChI=1S/C18H13Cl2FN4O3/c19-11-3-9(7-22)4-12(6-11)28-17-13(20)2-1-10(16(17)21)5-15-23-14(8-26)18(27)25-24-15/h1-4,6,14,26H,5,8H2,(H,23,24)(H,25,27)/t14-/m1/s1

InChIKey

GAYIPIJKMBUHTH-CQSZACIVSA-N

Compound name

3-chloro-5-[6-chloro-2-fluoro-3-[[(5R)-5-(hydroxymethyl)-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl]methyl]phenoxy]benzonitrile

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]+	423.04216	188.9
[M+Na]+	445.02410	200.2
[M-H]-	421.02760	187.4
[M+NH4]+	440.06870	193.5
[M+K]+	460.99804	190.3
[M+H-H2O]+	405.03214	172.7
[M+HCOO]-	467.03308	189.8
[M+CH3COO]-	481.04873	194.5
[M+Na-2H]-	443.00955	187.3
[M]+	422.03433	183.2
[M]-	422.03543	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.04216

188.9

[M+Na]+

445.02410

200.2

[M-H]-

421.02760

187.4

[M+NH4]+

440.06870

193.5

[M+K]+

460.99804

190.3

[M+H-H2O]+

405.03214

172.7

[M+HCOO]-

467.03308

189.8

[M+CH3COO]-

481.04873

194.5

[M+Na-2H]-

443.00955

187.3

[M]+

422.03433

183.2

[M]-

422.03543

183.2

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

Schembl4636086

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe