PubChemLite - 2446124-68-9 (C23H20ClF3N4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)CC2CONC(=N2)C3=CC(=NN=C3OC4=CC=CC(=C4)C(F)(F)F)Cl)C

InChI

InChI=1S/C23H20ClF3N4O2/c1-13-6-7-15(14(2)8-13)9-17-12-32-31-21(28-17)19-11-20(24)29-30-22(19)33-18-5-3-4-16(10-18)23(25,26)27/h3-8,10-11,17H,9,12H2,1-2H3,(H,28,31)

InChIKey

JHBIIXWWPMMTIV-UHFFFAOYSA-N

Compound name

3-[6-chloro-3-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]-5-[(2,4-dimethylphenyl)methyl]-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]+	477.12996	216.2
[M+Na]+	499.11190	225.4
[M-H]-	475.11540	218.8
[M+NH4]+	494.15650	216.9
[M+K]+	515.08584	216.6
[M+H-H2O]+	459.11994	199.9
[M+HCOO]-	521.12088	219.5
[M+CH3COO]-	535.13653	221.7
[M+Na-2H]-	497.09735	215.9
[M]+	476.12213	214.4
[M]-	476.12323	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.12996

216.2

[M+Na]+

499.11190

225.4

[M-H]-

475.11540

218.8

[M+NH4]+

494.15650

216.9

[M+K]+

515.08584

216.6

[M+H-H2O]+

459.11994

199.9

[M+HCOO]-

521.12088

219.5

[M+CH3COO]-

535.13653

221.7

[M+Na-2H]-

497.09735

215.9

[M]+

476.12213

214.4

[M]-

476.12323

214.4

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

2446124-68-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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