PubChemLite - Chembl3589307 (C23H16ClN3O2S2)

Structural Information

Molecular Formula

SMILES

C1C(N(N=C1C2=CC=CS2)C3=NC(=CS3)C4=CC=C(C=C4)Cl)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C23H16ClN3O2S2/c24-16-6-3-14(4-7-16)18-12-31-23(25-18)27-19(11-17(26-27)22-2-1-9-30-22)15-5-8-20-21(10-15)29-13-28-20/h1-10,12,19H,11,13H2

InChIKey

PHEFJUVDAXHAHD-UHFFFAOYSA-N

Compound name

2-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole

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]+	466.04454	205.1
[M+Na]+	488.02648	220.0
[M-H]-	464.02998	222.9
[M+NH4]+	483.07108	218.3
[M+K]+	504.00042	216.6
[M+H-H2O]+	448.03452	202.4
[M+HCOO]-	510.03546	214.8
[M+CH3COO]-	524.05111	217.2
[M+Na-2H]-	486.01193	197.1
[M]+	465.03671	215.1
[M]-	465.03781	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.04454

205.1

[M+Na]+

488.02648

220.0

[M-H]-

464.02998

222.9

[M+NH4]+

483.07108

218.3

[M+K]+

504.00042

216.6

[M+H-H2O]+

448.03452

202.4

[M+HCOO]-

510.03546

214.8

[M+CH3COO]-

524.05111

217.2

[M+Na-2H]-

486.01193

197.1

[M]+

465.03671

215.1

[M]-

465.03781

215.1

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

Chembl3589307

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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