PubChemLite - Nsc685882 (C23H20N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2C(C(=O)C3=CC=CC=C3C2=O)[N+]4=CC=CC(=C4)C(=O)N

InChI

InChI=1S/C23H19N3O5S/c1-14-8-10-16(11-9-14)32(30,31)25-19-20(26-12-4-5-15(13-26)23(24)29)22(28)18-7-3-2-6-17(18)21(19)27/h2-13,19-20,25H,1H3,(H-,24,29)/p+1

InChIKey

VSNILVNUNMRDDT-UHFFFAOYSA-O

Compound name

1-[3-[(4-methylphenyl)sulfonylamino]-1,4-dioxo-2,3-dihydronaphthalen-2-yl]pyridin-1-ium-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]+	451.11965	205.1
[M+Na]+	473.10159	211.1
[M-H]-	449.10509	213.7
[M+NH4]+	468.14619	211.9
[M+K]+	489.07553	199.7
[M+H-H2O]+	433.10963	197.5
[M+HCOO]-	495.11057	217.9
[M+CH3COO]-	509.12622	227.4
[M+Na-2H]-	471.08704	209.9
[M]+	450.11182	204.1
[M]-	450.11292	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.11965

205.1

[M+Na]+

473.10159

211.1

[M-H]-

449.10509

213.7

[M+NH4]+

468.14619

211.9

[M+K]+

489.07553

199.7

[M+H-H2O]+

433.10963

197.5

[M+HCOO]-

495.11057

217.9

[M+CH3COO]-

509.12622

227.4

[M+Na-2H]-

471.08704

209.9

[M]+

450.11182

204.1

[M]-

450.11292

204.1

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

Nsc685882

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe