PubChemLite - 4-(1-diethylaminomethyl-2-oxo-1,2-dihydro-indol-3-ylideneamino)-n-(5,6-dimethoxy-pyrimidin-4-yl)-benzenesulfonamide (C25H28N6O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H28N6O5S/c1-5-30(6-2)16-31-20-10-8-7-9-19(20)21(25(31)32)28-17-11-13-18(14-12-17)37(33,34)29-23-22(35-3)24(36-4)27-15-26-23/h7-15H,5-6,16H2,1-4H3,(H,26,27,29)

InChIKey

JQXZGABNFKGFHQ-UHFFFAOYSA-N

Compound name

4-[[1-(diethylaminomethyl)-2-oxoindol-3-ylidene]amino]-N-(5,6-dimethoxypyrimidin-4-yl)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]+	525.19148	224.9
[M+Na]+	547.17342	231.3
[M-H]-	523.17692	234.6
[M+NH4]+	542.21802	230.0
[M+K]+	563.14736	227.1
[M+H-H2O]+	507.18146	213.7
[M+HCOO]-	569.18240	241.8
[M+CH3COO]-	583.19805	255.3
[M+Na-2H]-	545.15887	227.3
[M]+	524.18365	233.7
[M]-	524.18475	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.19148

224.9

[M+Na]+

547.17342

231.3

[M-H]-

523.17692

234.6

[M+NH4]+

542.21802

230.0

[M+K]+

563.14736

227.1

[M+H-H2O]+

507.18146

213.7

[M+HCOO]-

569.18240

241.8

[M+CH3COO]-

583.19805

255.3

[M+Na-2H]-

545.15887

227.3

[M]+

524.18365

233.7

[M]-

524.18475

233.7

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

4-(1-diethylaminomethyl-2-oxo-1,2-dihydro-indol-3-ylideneamino)-n-(5,6-dimethoxy-pyrimidin-4-yl)-benzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe