PubChemLite - 4-(4-bromophenyl)-4-imino-3-phenyl-2-thioxo-[?]-2,6-dione (C21H13BrN6O2S)

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)Br)N

InChI

InChI=1S/C21H13BrN6O2S/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

KNXQOSUJHYJKQY-UHFFFAOYSA-N

Compound name

11-amino-9-(4-bromophenyl)-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]+	493.00768	195.5
[M+Na]+	514.98962	211.0
[M-H]-	490.99312	201.7
[M+NH4]+	510.03422	201.4
[M+K]+	530.96356	193.4
[M+H-H2O]+	474.99766	192.5
[M+HCOO]-	536.99860	204.4
[M+CH3COO]-	551.01425	205.2
[M+Na-2H]-	512.97507	202.4
[M]+	491.99985	214.6
[M]-	492.00095	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.00768

195.5

[M+Na]+

514.98962

211.0

[M-H]-

490.99312

201.7

[M+NH4]+

510.03422

201.4

[M+K]+

530.96356

193.4

[M+H-H2O]+

474.99766

192.5

[M+HCOO]-

536.99860

204.4

[M+CH3COO]-

551.01425

205.2

[M+Na-2H]-

512.97507

202.4

[M]+

491.99985

214.6

[M]-

492.00095

214.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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