PubChemLite - 9002-23-7 (C18H12Cl2F3N3O3S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=NN(C(=O)C(=C2)C(=O)NC[C@@H](C(F)(F)F)O)C3=CSC(=C3)Cl)Cl

InChI

InChI=1S/C18H12Cl2F3N3O3S/c19-10-3-1-9(2-4-10)13-6-12(16(28)24-7-14(27)18(21,22)23)17(29)26(25-13)11-5-15(20)30-8-11/h1-6,8,14,27H,7H2,(H,24,28)/t14-/m0/s1

InChIKey

UYOUHOLHVNIHNH-AWEZNQCLSA-N

Compound name

6-(4-chlorophenyl)-2-(5-chlorothiophen-3-yl)-3-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]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]+	478.00014	197.1
[M+Na]+	499.98208	207.3
[M-H]-	475.98558	200.2
[M+NH4]+	495.02668	205.4
[M+K]+	515.95602	199.2
[M+H-H2O]+	459.99012	187.6
[M+HCOO]-	521.99106	199.2
[M+CH3COO]-	536.00671	227.9
[M+Na-2H]-	497.96753	194.1
[M]+	476.99231	200.5
[M]-	476.99341	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.00014

197.1

[M+Na]+

499.98208

207.3

[M-H]-

475.98558

200.2

[M+NH4]+

495.02668

205.4

[M+K]+

515.95602

199.2

[M+H-H2O]+

459.99012

187.6

[M+HCOO]-

521.99106

199.2

[M+CH3COO]-

536.00671

227.9

[M+Na-2H]-

497.96753

194.1

[M]+

476.99231

200.5

[M]-

476.99341

200.5

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

9002-23-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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