CID 16727882

Schembl2439673

Structural Information

Molecular Formula

C₁₀H₆BrN₃OS

SMILES

C1=CC(=CC=C1NC2=C(C(=O)NS2)C#N)Br

InChI

InChI=1S/C10H6BrN3OS/c11-6-1-3-7(4-2-6)13-10-8(5-12)9(15)14-16-10/h1-4,13H,(H,14,15)

InChIKey

GOSGJLYZOLSRMJ-UHFFFAOYSA-N

Compound name

5-(4-bromoanilino)-3-oxo-1,2-thiazole-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 294.9415 Da
Monoisotopic Mass: 2.8
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]+	295.94878	152.2
[M+Na]+	317.93072	167.5
[M-H]-	293.93422	157.8
[M+NH4]+	312.97532	169.7
[M+K]+	333.90466	153.7
[M+H-H2O]+	277.93876	144.5
[M+HCOO]-	339.93970	168.6
[M+CH3COO]-	353.95535	165.1
[M+Na-2H]-	315.91617	155.8
[M]+	294.94095	164.4
[M]-	294.94205	164.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe