PubChemLite - 4-amino-4-(4-chlorophenyl)-6-hydroxy-[?]-2,2-dithione (C15H11ClN6OS2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2C3=C(NC(=S)N=C3NC4=C2C(=O)NC(=S)N4)N)Cl

InChI

InChI=1S/C15H11ClN6OS2/c16-6-3-1-5(2-4-6)7-8-10(17)18-14(24)20-11(8)19-12-9(7)13(23)22-15(25)21-12/h1-4,7H,(H6,17,18,19,20,21,22,23,24,25)

InChIKey

YHHPKHDMALXOMB-UHFFFAOYSA-N

Compound name

11-amino-9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one

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]+	391.01970	178.8
[M+Na]+	413.00164	192.0
[M-H]-	389.00514	175.9
[M+NH4]+	408.04624	185.1
[M+K]+	428.97558	178.2
[M+H-H2O]+	373.00968	173.4
[M+HCOO]-	435.01062	175.3
[M+CH3COO]-	449.02627	185.7
[M+Na-2H]-	410.98709	181.8
[M]+	390.01187	176.3
[M]-	390.01297	176.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.01970

178.8

[M+Na]+

413.00164

192.0

[M-H]-

389.00514

175.9

[M+NH4]+

408.04624

185.1

[M+K]+

428.97558

178.2

[M+H-H2O]+

373.00968

173.4

[M+HCOO]-

435.01062

175.3

[M+CH3COO]-

449.02627

185.7

[M+Na-2H]-

410.98709

181.8

[M]+

390.01187

176.3

[M]-

390.01297

176.3

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

4-amino-4-(4-chlorophenyl)-6-hydroxy-[?]-2,2-dithione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe