PubChemLite - Mri-1867 (C24H21Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

CC(=NC(=NS(=O)(=O)C1=CC=C(C=C1)Cl)N2C[C@@H](C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)N

InChI

InChI=1S/C24H21Cl2N5O2S/c1-16(27)28-24(30-34(32,33)21-13-11-20(26)12-14-21)31-15-22(17-5-3-2-4-6-17)23(29-31)18-7-9-19(25)10-8-18/h2-14,22H,15H2,1H3,(H2,27,28,30)/t22-/m1/s1

InChIKey

GZPQTZIUWCQXCF-JOCHJYFZSA-N

Compound name

(4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

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]+	514.08658	222.4
[M+Na]+	536.06852	229.8
[M-H]-	512.07202	234.4
[M+NH4]+	531.11312	229.6
[M+K]+	552.04246	222.1
[M+H-H2O]+	496.07656	212.2
[M+HCOO]-	558.07750	231.1
[M+CH3COO]-	572.09315	229.9
[M+Na-2H]-	534.05397	221.2
[M]+	513.07875	226.7
[M]-	513.07985	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.08658

222.4

[M+Na]+

536.06852

229.8

[M-H]-

512.07202

234.4

[M+NH4]+

531.11312

229.6

[M+K]+

552.04246

222.1

[M+H-H2O]+

496.07656

212.2

[M+HCOO]-

558.07750

231.1

[M+CH3COO]-

572.09315

229.9

[M+Na-2H]-

534.05397

221.2

[M]+

513.07875

226.7

[M]-

513.07985

226.7

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

Mri-1867

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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