PubChemLite - 94232-25-4 (C20H22N4O9S3)

Structural Information

Molecular Formula

SMILES

COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(CC(C3=CC=CC=C3)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C20H22N4O9S3/c1-33-19-12-11-18(22-23-19)24-34(25,26)16-9-7-15(8-10-16)21-20(36(30,31)32)13-17(35(27,28)29)14-5-3-2-4-6-14/h2-12,17,20-21H,13H2,1H3,(H,22,24)(H,27,28,29)(H,30,31,32)

InChIKey

BHTCMRMSBYIZBQ-UHFFFAOYSA-N

Compound name

1-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino]-3-phenylpropane-1,3-disulfonic acid

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]+	559.06218	218.2
[M+Na]+	581.04412	219.4
[M-H]-	557.04762	219.4
[M+NH4]+	576.08872	216.3
[M+K]+	597.01806	212.9
[M+H-H2O]+	541.05216	209.2
[M+HCOO]-	603.05310	218.6
[M+CH3COO]-	617.06875	239.4
[M+Na-2H]-	579.02957	227.9
[M]+	558.05435	219.8
[M]-	558.05545	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.06218

218.2

[M+Na]+

581.04412

219.4

[M-H]-

557.04762

219.4

[M+NH4]+

576.08872

216.3

[M+K]+

597.01806

212.9

[M+H-H2O]+

541.05216

209.2

[M+HCOO]-

603.05310

218.6

[M+CH3COO]-

617.06875

239.4

[M+Na-2H]-

579.02957

227.9

[M]+

558.05435

219.8

[M]-

558.05545

219.8

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

94232-25-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe