PubChemLite - Nsc658732 (C21H19N5O3S)

Structural Information

Molecular Formula

SMILES

C=CCNC(=O)NC(=O)CSC1=NNC2(C3=CC=CC=C3C4=CC=CC=C42)C(=O)N1

InChI

InChI=1S/C21H19N5O3S/c1-2-11-22-19(29)23-17(27)12-30-20-24-18(28)21(26-25-20)15-9-5-3-7-13(15)14-8-4-6-10-16(14)21/h2-10,26H,1,11-12H2,(H,24,25,28)(H2,22,23,27,29)

InChIKey

PYZADTFBSKEEQL-UHFFFAOYSA-N

Compound name

2-(5-oxospiro[1,4-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl)sulfanyl-N-(prop-2-enylcarbamoyl)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]+	422.12813	194.0
[M+Na]+	444.11007	200.4
[M-H]-	420.11357	194.4
[M+NH4]+	439.15467	204.6
[M+K]+	460.08401	192.7
[M+H-H2O]+	404.11811	186.1
[M+HCOO]-	466.11905	203.1
[M+CH3COO]-	480.13470	200.7
[M+Na-2H]-	442.09552	197.5
[M]+	421.12030	192.8
[M]-	421.12140	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.12813

194.0

[M+Na]+

444.11007

200.4

[M-H]-

420.11357

194.4

[M+NH4]+

439.15467

204.6

[M+K]+

460.08401

192.7

[M+H-H2O]+

404.11811

186.1

[M+HCOO]-

466.11905

203.1

[M+CH3COO]-

480.13470

200.7

[M+Na-2H]-

442.09552

197.5

[M]+

421.12030

192.8

[M]-

421.12140

192.8

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

Nsc658732

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe