PubChemLite - Chembl383780 (C24H19Cl2N3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)C2=CC3=C(C(=NC=C3CO)C)OC2=NC4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C24H19Cl2N3O3/c1-13-3-5-16(6-4-13)28-23(31)19-10-18-15(12-30)11-27-14(2)22(18)32-24(19)29-17-7-8-20(25)21(26)9-17/h3-11,30H,12H2,1-2H3,(H,28,31)

InChIKey

QSXIGSINKGKHOM-UHFFFAOYSA-N

Compound name

2-(3,4-dichlorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-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]+	468.08763	213.2
[M+Na]+	490.06957	223.7
[M-H]-	466.07307	223.0
[M+NH4]+	485.11417	220.9
[M+K]+	506.04351	217.0
[M+H-H2O]+	450.07761	203.0
[M+HCOO]-	512.07855	224.8
[M+CH3COO]-	526.09420	222.1
[M+Na-2H]-	488.05502	215.2
[M]+	467.07980	220.5
[M]-	467.08090	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.08763

213.2

[M+Na]+

490.06957

223.7

[M-H]-

466.07307

223.0

[M+NH4]+

485.11417

220.9

[M+K]+

506.04351

217.0

[M+H-H2O]+

450.07761

203.0

[M+HCOO]-

512.07855

224.8

[M+CH3COO]-

526.09420

222.1

[M+Na-2H]-

488.05502

215.2

[M]+

467.07980

220.5

[M]-

467.08090

220.5

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

Chembl383780

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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