PubChemLite - 2446123-47-1 (C21H14BrCl2F3N4O2)

Structural Information

Molecular Formula

SMILES

C1C(N=C(NO1)C2=CC(=NN=C2OC3=CC=CC(=C3)C(F)(F)F)Cl)CC4=C(C=C(C=C4)Br)Cl

InChI

InChI=1S/C21H14BrCl2F3N4O2/c22-13-5-4-11(17(23)8-13)6-14-10-32-31-19(28-14)16-9-18(24)29-30-20(16)33-15-3-1-2-12(7-15)21(25,26)27/h1-5,7-9,14H,6,10H2,(H,28,31)

InChIKey

IXJRKQJAIPBAOQ-UHFFFAOYSA-N

Compound name

5-[(4-bromo-2-chlorophenyl)methyl]-3-[6-chloro-3-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine

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]+	560.97023	215.3
[M+Na]+	582.95217	227.6
[M-H]-	558.95567	219.9
[M+NH4]+	577.99677	218.1
[M+K]+	598.92611	212.4
[M+H-H2O]+	542.96021	207.6
[M+HCOO]-	604.96115	213.5
[M+CH3COO]-	618.97680	222.5
[M+Na-2H]-	580.93762	216.8
[M]+	559.96240	232.7
[M]-	559.96350	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.97023

215.3

[M+Na]+

582.95217

227.6

[M-H]-

558.95567

219.9

[M+NH4]+

577.99677

218.1

[M+K]+

598.92611

212.4

[M+H-H2O]+

542.96021

207.6

[M+HCOO]-

604.96115

213.5

[M+CH3COO]-

618.97680

222.5

[M+Na-2H]-

580.93762

216.8

[M]+

559.96240

232.7

[M]-

559.96350

232.7

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

2446123-47-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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