PubChemLite - 4-(2-amino-3,5-dimethyl-4,6-dioxo-cyclohex-1-enylazo)-n-(4-methyl-pyrimidin-2-yl)benzenesulfonamide (C19H20N6O4S)

Structural Information

Molecular Formula

SMILES

CC1C(=O)C(C(=O)C(=NNC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CC(=N3)C)C1=N)C

InChI

InChI=1S/C19H20N6O4S/c1-10-8-9-21-19(22-10)25-30(28,29)14-6-4-13(5-7-14)23-24-16-15(20)11(2)17(26)12(3)18(16)27/h4-9,11-12,20,23H,1-3H3,(H,21,22,25)

InChIKey

JDVLXFKIPCWQGE-UHFFFAOYSA-N

Compound name

4-[2-(2-imino-3,5-dimethyl-4,6-dioxocyclohexylidene)hydrazinyl]-N-(4-methylpyrimidin-2-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]+	429.13396	200.9
[M+Na]+	451.11590	207.8
[M-H]-	427.11940	209.4
[M+NH4]+	446.16050	207.7
[M+K]+	467.08984	201.7
[M+H-H2O]+	411.12394	190.2
[M+HCOO]-	473.12488	218.1
[M+CH3COO]-	487.14053	239.0
[M+Na-2H]-	449.10135	203.3
[M]+	428.12613	200.5
[M]-	428.12723	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.13396

200.9

[M+Na]+

451.11590

207.8

[M-H]-

427.11940

209.4

[M+NH4]+

446.16050

207.7

[M+K]+

467.08984

201.7

[M+H-H2O]+

411.12394

190.2

[M+HCOO]-

473.12488

218.1

[M+CH3COO]-

487.14053

239.0

[M+Na-2H]-

449.10135

203.3

[M]+

428.12613

200.5

[M]-

428.12723

200.5

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

4-(2-amino-3,5-dimethyl-4,6-dioxo-cyclohex-1-enylazo)-n-(4-methyl-pyrimidin-2-yl)benzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe