CID 393161

Nsc694615

Structural Information

Molecular Formula

C₁₂H₇BrN₂OS

SMILES

C1=CC2=C(N=C1)SN(C2=O)C3=CC=C(C=C3)Br

InChI

InChI=1S/C12H7BrN2OS/c13-8-3-5-9(6-4-8)15-12(16)10-2-1-7-14-11(10)17-15/h1-7H

InChIKey

CKQMTCNNSSCNHW-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-[1,2]thiazolo[5,4-b]pyridin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 305.94626 Da
Monoisotopic Mass: 3.0
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]+	306.95354	148.6
[M+Na]+	328.93548	165.3
[M-H]-	304.93898	158.2
[M+NH4]+	323.98008	169.1
[M+K]+	344.90942	152.7
[M+H-H2O]+	288.94352	149.0
[M+HCOO]-	350.94446	166.9
[M+CH3COO]-	364.96011	164.9
[M+Na-2H]-	326.92093	155.7
[M]+	305.94571	172.1
[M]-	305.94681	172.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.