CID 2757096

165682-80-4

Structural Information

Molecular Formula

C₁₀H₇BrN₂O₂S

SMILES

C1=CC(=CC=C1NC2=NC(=CS2)C(=O)O)Br

InChI

InChI=1S/C10H7BrN2O2S/c11-6-1-3-7(4-2-6)12-10-13-8(5-16-10)9(14)15/h1-5H,(H,12,13)(H,14,15)

InChIKey

RAFYJFHPOHXNHQ-UHFFFAOYSA-N

Compound name

2-(4-bromoanilino)-1,3-thiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 297.94116 Da
Monoisotopic Mass: 3.4
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]+	298.948436	148.3
[M+Na]+	320.930378	160.5
[M-H]-	296.933884	155.9
[M+NH4]+	315.974983	167.5
[M+K]+	336.904318	148.1
[M+H-H2O]+	280.938420	147.7
[M+HCOO]-	342.939361	165.5
[M+CH3COO]-	356.955011	194.7
[M+Na-2H]-	318.915826	152.4
[M]+	297.94061142	168.0
[M]-	297.94170858	168.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe