PubChemLite - 4-[1''-(n,n-dimethylamino)methyl-3''-isatinimino]-n-(5',6'-dimethoxy-4'-pyrimidinyl) benzene sulphonamide (C23H24N6O5S)

Structural Information

Molecular Formula

SMILES

CN(C)CN1C2=CC=CC=C2C(=NC3=CC=C(C=C3)S(=O)(=O)NC4=C(C(=NC=N4)OC)OC)C1=O

InChI

InChI=1S/C23H24N6O5S/c1-28(2)14-29-18-8-6-5-7-17(18)19(23(29)30)26-15-9-11-16(12-10-15)35(31,32)27-21-20(33-3)22(34-4)25-13-24-21/h5-13H,14H2,1-4H3,(H,24,25,27)

InChIKey

PSRSEDNUBLJECO-UHFFFAOYSA-N

Compound name

N-(5,6-dimethoxypyrimidin-4-yl)-4-[[1-[(dimethylamino)methyl]-2-oxoindol-3-ylidene]amino]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]+	497.16018	216.9
[M+Na]+	519.14212	224.3
[M-H]-	495.14562	227.0
[M+NH4]+	514.18672	223.2
[M+K]+	535.11606	220.4
[M+H-H2O]+	479.15016	206.1
[M+HCOO]-	541.15110	234.4
[M+CH3COO]-	555.16675	249.7
[M+Na-2H]-	517.12757	220.2
[M]+	496.15235	225.1
[M]-	496.15345	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.16018

216.9

[M+Na]+

519.14212

224.3

[M-H]-

495.14562

227.0

[M+NH4]+

514.18672

223.2

[M+K]+

535.11606

220.4

[M+H-H2O]+

479.15016

206.1

[M+HCOO]-

541.15110

234.4

[M+CH3COO]-

555.16675

249.7

[M+Na-2H]-

517.12757

220.2

[M]+

496.15235

225.1

[M]-

496.15345

225.1

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

4-[1''-(n,n-dimethylamino)methyl-3''-isatinimino]-n-(5',6'-dimethoxy-4'-pyrimidinyl) benzene sulphonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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