PubChemLite - 4-(4-chlorophenyl)-4-imino-3-phenyl-2-thioxo-[?]-2,6-dione (C21H13ClN6O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C(=C3C(=C4C(=NC3=NC2=S)NC(=O)NC4=O)C5=CC=C(C=C5)Cl)N

InChI

InChI=1S/C21H13ClN6O2S/c22-11-8-6-10(7-9-11)13-14-16(23)28(12-4-2-1-3-5-12)21(31)26-17(14)24-18-15(13)19(29)27-20(30)25-18/h1-9H,23H2,(H2,24,25,26,27,29,30,31)

InChIKey

IOUIZVPPCBYHNS-UHFFFAOYSA-N

Compound name

11-amino-9-(4-chlorophenyl)-12-phenyl-13-sulfanylidene-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),2,8,10-tetraene-5,7-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]+	449.05821	203.9
[M+Na]+	471.04015	218.8
[M-H]-	447.04365	207.6
[M+NH4]+	466.08475	208.1
[M+K]+	487.01409	206.2
[M+H-H2O]+	431.04819	193.5
[M+HCOO]-	493.04913	209.7
[M+CH3COO]-	507.06478	211.6
[M+Na-2H]-	469.02560	208.7
[M]+	448.05038	207.2
[M]-	448.05148	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.05821

203.9

[M+Na]+

471.04015

218.8

[M-H]-

447.04365

207.6

[M+NH4]+

466.08475

208.1

[M+K]+

487.01409

206.2

[M+H-H2O]+

431.04819

193.5

[M+HCOO]-

493.04913

209.7

[M+CH3COO]-

507.06478

211.6

[M+Na-2H]-

469.02560

208.7

[M]+

448.05038

207.2

[M]-

448.05148

207.2

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

4-(4-chlorophenyl)-4-imino-3-phenyl-2-thioxo-[?]-2,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe