PubChemLite - 78807-78-0 (C29H20Cl3N3OS)

Structural Information

Molecular Formula

SMILES

C1C(N(N=C1C2=CC=C(C=C2)Cl)CC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC(=C(C=C6)Cl)Cl

InChI

InChI=1S/C29H20Cl3N3OS/c30-20-12-9-18(10-13-20)23-16-26(19-11-14-21(31)22(32)15-19)34(33-23)17-29(36)35-24-5-1-3-7-27(24)37-28-8-4-2-6-25(28)35/h1-15,26H,16-17H2

InChIKey

KQVPJZJDFHIPCJ-UHFFFAOYSA-N

Compound name

2-[5-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone

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]+	564.04653	227.6
[M+Na]+	586.02847	237.6
[M-H]-	562.03197	235.7
[M+NH4]+	581.07307	233.6
[M+K]+	602.00241	228.2
[M+H-H2O]+	546.03651	216.2
[M+HCOO]-	608.03745	222.8
[M+CH3COO]-	622.05310	233.2
[M+Na-2H]-	584.01392	223.1
[M]+	563.03870	232.9
[M]-	563.03980	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.04653

227.6

[M+Na]+

586.02847

237.6

[M-H]-

562.03197

235.7

[M+NH4]+

581.07307

233.6

[M+K]+

602.00241

228.2

[M+H-H2O]+

546.03651

216.2

[M+HCOO]-

608.03745

222.8

[M+CH3COO]-

622.05310

233.2

[M+Na-2H]-

584.01392

223.1

[M]+

563.03870

232.9

[M]-

563.03980

232.9

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

78807-78-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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