PubChemLite - Schembl13586636 (C19H14Cl2FN3O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC(=NNC1=O)CC2=C(C(=C(C=C2)Cl)OC3=CC(=CC(=C3)C#N)Cl)F

InChI

InChI=1S/C19H14Cl2FN3O2/c1-10-4-14(24-25-19(10)26)7-12-2-3-16(21)18(17(12)22)27-15-6-11(9-23)5-13(20)8-15/h2-3,5-6,8,10H,4,7H2,1H3,(H,25,26)/t10-/m1/s1

InChIKey

UITIEVPLRJFKTP-SNVBAGLBSA-N

Compound name

3-chloro-5-[6-chloro-2-fluoro-3-[[(5R)-5-methyl-6-oxo-4,5-dihydro-1H-pyridazin-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]+	406.05198	187.9
[M+Na]+	428.03392	200.4
[M-H]-	404.03742	190.0
[M+NH4]+	423.07852	195.9
[M+K]+	444.00786	190.4
[M+H-H2O]+	388.04196	171.9
[M+HCOO]-	450.04290	192.4
[M+CH3COO]-	464.05855	195.3
[M+Na-2H]-	426.01937	186.4
[M]+	405.04415	184.1
[M]-	405.04525	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.05198

187.9

[M+Na]+

428.03392

200.4

[M-H]-

404.03742

190.0

[M+NH4]+

423.07852

195.9

[M+K]+

444.00786

190.4

[M+H-H2O]+

388.04196

171.9

[M+HCOO]-

450.04290

192.4

[M+CH3COO]-

464.05855

195.3

[M+Na-2H]-

426.01937

186.4

[M]+

405.04415

184.1

[M]-

405.04525

184.1

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

Schembl13586636

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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