CID 3631794

2-(methylthio)pyrimidine-5-carboxylic acid

Structural Information

Molecular Formula

C₆H₆N₂O₂S

SMILES

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

InChI

InChI=1S/C6H6N2O2S/c1-11-6-7-2-4(3-8-6)5(9)10/h2-3H,1H3,(H,9,10)

InChIKey

BIJIAHGQTQWGJB-UHFFFAOYSA-N

Compound name

2-methylsulfanylpyrimidine-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 216
Patents: 170.015 Da
Monoisotopic Mass: 0.6
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]+	171.02228	131.2
[M+Na]+	193.00422	140.6
[M-H]-	169.00772	131.6
[M+NH4]+	188.04882	149.0
[M+K]+	208.97816	138.0
[M+H-H2O]+	153.01226	124.8
[M+HCOO]-	215.01320	147.1
[M+CH3COO]-	229.02885	174.0
[M+Na-2H]-	190.98967	135.3
[M]+	170.01445	133.2
[M]-	170.01555	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe