CID 376515

Nsc657456

Structural Information

Molecular Formula

C₁₇H₁₁BrN₄OS

SMILES

C1=CC=C2C(=C1)C(=C(N2)O)N=NC3=NC(=CS3)C4=CC=C(C=C4)Br

InChI

InChI=1S/C17H11BrN4OS/c18-11-7-5-10(6-8-11)14-9-24-17(20-14)22-21-15-12-3-1-2-4-13(12)19-16(15)23/h1-9,19,23H

InChIKey

LWRSTFFKJJJWLI-UHFFFAOYSA-N

Compound name

3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-1H-indol-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 397.9837 Da
Monoisotopic Mass: 5.5
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]+	398.99098	173.9
[M+Na]+	420.97292	188.5
[M-H]-	396.97642	186.5
[M+NH4]+	416.01752	191.6
[M+K]+	436.94686	175.0
[M+H-H2O]+	380.98096	172.8
[M+HCOO]-	442.98190	194.6
[M+CH3COO]-	456.99755	188.3
[M+Na-2H]-	418.95837	179.0
[M]+	397.98315	196.5
[M]-	397.98425	196.5

Literature stripe

literature stripe

Patent stripe

patents stripe