PubChemLite - 607385-13-7 (C21H13N5O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NN3C(=O)/C(=C/4\C5=CC=CC=C5N(C4=O)CC(=O)N)/SC3=NC2=O

InChI

InChI=1S/C21H13N5O4S/c22-14(27)10-25-13-9-5-4-8-12(13)15(19(25)29)17-20(30)26-21(31-17)23-18(28)16(24-26)11-6-2-1-3-7-11/h1-9H,10H2,(H2,22,27)/b17-15-

InChIKey

GKAQKDISEHGJPP-ICFOKQHNSA-N

Compound name

2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]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]+	432.07610	201.3
[M+Na]+	454.05804	214.4
[M-H]-	430.06154	210.2
[M+NH4]+	449.10264	211.5
[M+K]+	470.03198	206.8
[M+H-H2O]+	414.06608	193.1
[M+HCOO]-	476.06702	216.6
[M+CH3COO]-	490.08267	211.4
[M+Na-2H]-	452.04349	199.9
[M]+	431.06827	206.9
[M]-	431.06937	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.07610

201.3

[M+Na]+

454.05804

214.4

[M-H]-

430.06154

210.2

[M+NH4]+

449.10264

211.5

[M+K]+

470.03198

206.8

[M+H-H2O]+

414.06608

193.1

[M+HCOO]-

476.06702

216.6

[M+CH3COO]-

490.08267

211.4

[M+Na-2H]-

452.04349

199.9

[M]+

431.06827

206.9

[M]-

431.06937

206.9

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

607385-13-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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