PubChemLite - 2435595-67-6 (C20H11BrCl2F5N3O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)OC2=NN=C(C=C2C(=O)NCC(C3=C(C=C(C=C3)Br)Cl)(F)F)Cl)C(F)(F)F

InChI

InChI=1S/C20H11BrCl2F5N3O2/c21-11-4-5-14(15(22)7-11)19(24,25)9-29-17(32)13-8-16(23)30-31-18(13)33-12-3-1-2-10(6-12)20(26,27)28/h1-8H,9H2,(H,29,32)

InChIKey

DDNRZIUEWRNELC-UHFFFAOYSA-N

Compound name

N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-6-chloro-3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carboxamide

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]+	569.94045	214.2
[M+Na]+	591.92239	227.2
[M-H]-	567.92589	217.4
[M+NH4]+	586.96699	221.2
[M+K]+	607.89633	210.9
[M+H-H2O]+	551.93043	207.0
[M+HCOO]-	613.93137	216.0
[M+CH3COO]-	627.94702	241.9
[M+Na-2H]-	589.90784	216.0
[M]+	568.93262	231.8
[M]-	568.93372	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.94045

214.2

[M+Na]+

591.92239

227.2

[M-H]-

567.92589

217.4

[M+NH4]+

586.96699

221.2

[M+K]+

607.89633

210.9

[M+H-H2O]+

551.93043

207.0

[M+HCOO]-

613.93137

216.0

[M+CH3COO]-

627.94702

241.9

[M+Na-2H]-

589.90784

216.0

[M]+

568.93262

231.8

[M]-

568.93372

231.8

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

2435595-67-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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