PubChemLite - Schembl13788906 (C15H12N8O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2C3=C(NC(=S)N=C3NC4=NC(=S)NC(=C24)N)N)[N+](=O)[O-]

InChI

InChI=1S/C15H12N8O2S2/c16-10-8-7(5-1-3-6(4-2-5)23(24)25)9-11(17)19-15(27)22-13(9)20-12(8)21-14(26)18-10/h1-4,7H,(H7,16,17,18,19,20,21,22,26,27)

InChIKey

WAMNBOGLJDQORP-UHFFFAOYSA-N

Compound name

7,11-diamino-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),3,7,10-tetraene-5,13-dithione

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]+	401.05974	174.7
[M+Na]+	423.04168	183.5
[M-H]-	399.04518	172.4
[M+NH4]+	418.08628	178.2
[M+K]+	439.01562	167.0
[M+H-H2O]+	383.04972	171.8
[M+HCOO]-	445.05066	177.7
[M+CH3COO]-	459.06631	213.6
[M+Na-2H]-	421.02713	182.8
[M]+	400.05191	167.1
[M]-	400.05301	167.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.05974

174.7

[M+Na]+

423.04168

183.5

[M-H]-

399.04518

172.4

[M+NH4]+

418.08628

178.2

[M+K]+

439.01562

167.0

[M+H-H2O]+

383.04972

171.8

[M+HCOO]-

445.05066

177.7

[M+CH3COO]-

459.06631

213.6

[M+Na-2H]-

421.02713

182.8

[M]+

400.05191

167.1

[M]-

400.05301

167.1

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

Schembl13788906

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe