PubChemLite - Schembl13581456 (C18H14BrCl2FN2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H14BrCl2FN2O2/c1-9-4-13(23-24-18(9)25)5-10-2-3-15(21)17(16(10)22)26-14-7-11(19)6-12(20)8-14/h2-3,6-9H,4-5H2,1H3,(H,24,25)/t9-/m1/s1

InChIKey

GZPXABNBYRUDSB-SECBINFHSA-N

Compound name

(5R)-3-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-methyl-4,5-dihydro-1H-pyridazin-6-one

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]+	458.96724	189.9
[M+Na]+	480.94918	203.6
[M-H]-	456.95268	196.5
[M+NH4]+	475.99378	201.4
[M+K]+	496.92312	187.7
[M+H-H2O]+	440.95722	187.0
[M+HCOO]-	502.95816	195.2
[M+CH3COO]-	516.97381	200.7
[M+Na-2H]-	478.93463	190.4
[M]+	457.95941	209.7
[M]-	457.96051	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.96724

189.9

[M+Na]+

480.94918

203.6

[M-H]-

456.95268

196.5

[M+NH4]+

475.99378

201.4

[M+K]+

496.92312

187.7

[M+H-H2O]+

440.95722

187.0

[M+HCOO]-

502.95816

195.2

[M+CH3COO]-

516.97381

200.7

[M+Na-2H]-

478.93463

190.4

[M]+

457.95941

209.7

[M]-

457.96051

209.7

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

Schembl13581456

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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