PubChemLite - 223393-69-9 (C15H9N5O5S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2C3=C(NC(=S)NC3=O)OC4=C2C(=O)NC(=S)N4)[N+](=O)[O-]

InChI

InChI=1S/C15H9N5O5S2/c21-10-8-7(5-1-3-6(4-2-5)20(23)24)9-11(22)17-15(27)19-13(9)25-12(8)18-14(26)16-10/h1-4,7H,(H2,16,18,21,26)(H2,17,19,22,27)

InChIKey

UYLYXNZSRMQYRO-UHFFFAOYSA-N

Compound name

9-(4-nitrophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-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]+	404.01180	179.3
[M+Na]+	425.99374	188.7
[M-H]-	401.99724	178.6
[M+NH4]+	421.03834	182.5
[M+K]+	441.96768	174.2
[M+H-H2O]+	386.00178	176.1
[M+HCOO]-	448.00272	181.3
[M+CH3COO]-	462.01837	205.4
[M+Na-2H]-	423.97919	186.6
[M]+	403.00397	175.2
[M]-	403.00507	175.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.01180

179.3

[M+Na]+

425.99374

188.7

[M-H]-

401.99724

178.6

[M+NH4]+

421.03834

182.5

[M+K]+

441.96768

174.2

[M+H-H2O]+

386.00178

176.1

[M+HCOO]-

448.00272

181.3

[M+CH3COO]-

462.01837

205.4

[M+Na-2H]-

423.97919

186.6

[M]+

403.00397

175.2

[M]-

403.00507

175.2

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

223393-69-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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