1235403-62-9 (C18H12Cl2FN5O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1Cl)C2=C(NN=C2)N)OC3=CC(=C(C=C3Cl)S(=O)(=O)NC4=CSC=N4)F

InChI

InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)

InChIKey

ZYSCOUXLBXGGIM-UHFFFAOYSA-N

Compound name

4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

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]+	499.98155	206.3
[M+Na]+	521.96349	219.0
[M-H]-	497.96699	214.7
[M+NH4]+	517.00809	214.4
[M+K]+	537.93743	209.9
[M+H-H2O]+	481.97153	199.1
[M+HCOO]-	543.97247	210.1
[M+CH3COO]-	557.98812	215.0
[M+Na-2H]-	519.94894	204.9
[M]+	498.97372	212.7
[M]-	498.97482	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.98155

206.3

[M+Na]+

521.96349

219.0

[M-H]-

497.96699

214.7

[M+NH4]+

517.00809

214.4

[M+K]+

537.93743

209.9

[M+H-H2O]+

481.97153

199.1

[M+HCOO]-

543.97247

210.1

[M+CH3COO]-

557.98812

215.0

[M+Na-2H]-

519.94894

204.9

[M]+

498.97372

212.7

[M]-

498.97482

212.7

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

1235403-62-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe