PubChemLite - 6947-50-8 (C16H14N6O4S)

Structural Information

Molecular Formula

SMILES

C1=CC2=CC=C1N=CNNC(=O)C(=O)NNC=NC3=CC=C(S2(=O)=O)C=C3

InChI

InChI=1S/C16H14N6O4S/c23-15-16(24)22-20-10-18-12-3-7-14(8-4-12)27(25,26)13-5-1-11(2-6-13)17-9-19-21-15/h1-10H,(H,17,19)(H,18,20)(H,21,23)(H,22,24)

InChIKey

IQTHDAXRWGVSQR-UHFFFAOYSA-N

Compound name

2,2-dioxo-2lambda6-thia-7,9,10,13,14,16-hexazatricyclo[15.2.2.23,6]tricosa-1(19),3(23),4,6(22),7,15,17,20-octaene-11,12-dione

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]+	387.08698	193.7
[M+Na]+	409.06892	192.0
[M-H]-	385.07242	165.0
[M+NH4]+	404.11352	198.1
[M+K]+	425.04286	193.9
[M+H-H2O]+	369.07696	193.4
[M+HCOO]-	431.07790	179.4
[M+CH3COO]-	445.09355	190.1
[M+Na-2H]-	407.05437	205.7
[M]+	386.07915	193.8
[M]-	386.08025	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.08698

193.7

[M+Na]+

409.06892

192.0

[M-H]-

385.07242

165.0

[M+NH4]+

404.11352

198.1

[M+K]+

425.04286

193.9

[M+H-H2O]+

369.07696

193.4

[M+HCOO]-

431.07790

179.4

[M+CH3COO]-

445.09355

190.1

[M+Na-2H]-

407.05437

205.7

[M]+

386.07915

193.8

[M]-

386.08025

193.8

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

6947-50-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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