PubChemLite - Nsc658731 (C24H19N5O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC(=S)NC(=O)CSC2=NNC3(C4=CC=CC=C4C5=CC=CC=C53)C(=O)N2

InChI

InChI=1S/C24H19N5O2S2/c30-20(26-22(32)25-15-8-2-1-3-9-15)14-33-23-27-21(31)24(29-28-23)18-12-6-4-10-16(18)17-11-5-7-13-19(17)24/h1-13,29H,14H2,(H,27,28,31)(H2,25,26,30,32)

InChIKey

WKQPDZXWJPFFBA-UHFFFAOYSA-N

Compound name

2-(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)sulfanyl-N-(phenylcarbamothioyl)acetamide

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]+	474.10530	198.8
[M+Na]+	496.08724	205.7
[M-H]-	472.09074	201.6
[M+NH4]+	491.13184	207.5
[M+K]+	512.06118	196.2
[M+H-H2O]+	456.09528	191.5
[M+HCOO]-	518.09622	203.3
[M+CH3COO]-	532.11187	204.8
[M+Na-2H]-	494.07269	203.9
[M]+	473.09747	197.2
[M]-	473.09857	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.10530

198.8

[M+Na]+

496.08724

205.7

[M-H]-

472.09074

201.6

[M+NH4]+

491.13184

207.5

[M+K]+

512.06118

196.2

[M+H-H2O]+

456.09528

191.5

[M+HCOO]-

518.09622

203.3

[M+CH3COO]-

532.11187

204.8

[M+Na-2H]-

494.07269

203.9

[M]+

473.09747

197.2

[M]-

473.09857

197.2

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

Nsc658731

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe