CID 291786

50593-92-5

Structural Information

Molecular Formula

C₆H₅BrN₂O₂S

SMILES

CSC1=NC=C(C(=N1)C(=O)O)Br

InChI

InChI=1S/C6H5BrN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)

InChIKey

YJEWVVYJOJJLBP-UHFFFAOYSA-N

Compound name

5-bromo-2-methylsulfanylpyrimidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 428
Patents: 247.9255 Da
Monoisotopic Mass: 1.6
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]+	248.93278	132.1
[M+Na]+	270.91472	135.2
[M+NH4]+	265.95932	136.0
[M+K]+	286.88866	135.4
[M-H]-	246.91822	131.0
[M+Na-2H]-	268.90017	134.9
[M]+	247.92495	131.3
[M]-	247.92605	131.3

Literature stripe

literature stripe

Patent stripe

patents stripe