CID 135473005

6314-14-3

Structural Information

Molecular Formula

C₆H₆N₂O₃S

SMILES

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

InChI

InChI=1S/C6H6N2O3S/c1-12-6-7-3(5(10)11)2-4(9)8-6/h2H,1H3,(H,10,11)(H,7,8,9)

InChIKey

DUBCMCDVRJTNQR-UHFFFAOYSA-N

Compound name

2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 54
Patents: 186.00992 Da
Monoisotopic Mass: 0.0
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]+	187.01720	136.9
[M+Na]+	208.99914	148.2
[M+NH4]+	204.04374	143.0
[M+K]+	224.97308	142.5
[M-H]-	185.00264	135.6
[M+Na-2H]-	206.98459	140.7
[M]+	186.00937	138.3
[M]-	186.01047	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe