PubChemLite - 2435594-93-5 (C22H17ClF5N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C(CNC(=O)C2=CC(=NN=C2OC3=CC=CC(=C3)C(F)(F)F)Cl)(F)F)C

InChI

InChI=1S/C22H17ClF5N3O2/c1-12-6-7-17(13(2)8-12)21(24,25)11-29-19(32)16-10-18(23)30-31-20(16)33-15-5-3-4-14(9-15)22(26,27)28/h3-10H,11H2,1-2H3,(H,29,32)

InChIKey

KDTIMZPFNCSYBN-UHFFFAOYSA-N

Compound name

6-chloro-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-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]+	486.10024	210.5
[M+Na]+	508.08218	220.2
[M-H]-	484.08568	211.6
[M+NH4]+	503.12678	215.8
[M+K]+	524.05612	211.9
[M+H-H2O]+	468.09022	195.7
[M+HCOO]-	530.09116	217.9
[M+CH3COO]-	544.10681	238.3
[M+Na-2H]-	506.06763	211.0
[M]+	485.09241	209.2
[M]-	485.09351	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.10024

210.5

[M+Na]+

508.08218

220.2

[M-H]-

484.08568

211.6

[M+NH4]+

503.12678

215.8

[M+K]+

524.05612

211.9

[M+H-H2O]+

468.09022

195.7

[M+HCOO]-

530.09116

217.9

[M+CH3COO]-

544.10681

238.3

[M+Na-2H]-

506.06763

211.0

[M]+

485.09241

209.2

[M]-

485.09351

209.2

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

2435594-93-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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