CID 396207

Nsc701759

Structural Information

Molecular Formula

C₁₉H₁₁Br₂N₃S

SMILES

C1=CC2=C(C=C1Br)NC=C2C3=CSC(=N3)C4=CNC5=C4C=CC(=C5)Br

InChI

InChI=1S/C19H11Br2N3S/c20-10-1-3-12-14(7-22-16(12)5-10)18-9-25-19(24-18)15-8-23-17-6-11(21)2-4-13(15)17/h1-9,22-23H

InChIKey

XFFGHWGOVNLQRT-UHFFFAOYSA-N

Compound name

2,4-bis(6-bromo-1H-indol-3-yl)-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 470.90405 Da
Monoisotopic Mass: 5.9
XlogP (predicted)

Profile

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]+	471.91133	171.7
[M+Na]+	493.89327	187.2
[M-H]-	469.89677	183.0
[M+NH4]+	488.93787	189.0
[M+K]+	509.86721	172.3
[M+H-H2O]+	453.90131	182.7
[M+HCOO]-	515.90225	184.4
[M+CH3COO]-	529.91790	185.5
[M+Na-2H]-	491.87872	174.2
[M]+	470.90350	209.0
[M]-	470.90460	209.0

Literature stripe

literature stripe

Patent stripe

patents stripe