CID 725711

5-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula

C₆H₅ClN₂O₂S

SMILES

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

InChI

InChI=1S/C6H5ClN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)

InChIKey

SEPCYCDQJZTPHO-UHFFFAOYSA-N

Compound name

5-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 204
Patents: 203.97603 Da
Monoisotopic Mass: 1.5
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]+	204.98331	134.9
[M+Na]+	226.96525	145.6
[M-H]-	202.96875	135.5
[M+NH4]+	222.00985	152.4
[M+K]+	242.93919	141.4
[M+H-H2O]+	186.97329	129.5
[M+HCOO]-	248.97423	146.1
[M+CH3COO]-	262.98988	179.0
[M+Na-2H]-	224.95070	138.0
[M]+	203.97548	138.9
[M]-	203.97658	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe