CID 3034552

4-pyrimidinecarboxylic acid, 2-hydroxy-6-mercapto-5-methyl-

Structural Information

Molecular Formula

C₆H₆N₂O₃S

SMILES

CC1=C(NC(=O)NC1=S)C(=O)O

InChI

InChI=1S/C6H6N2O3S/c1-2-3(5(9)10)7-6(11)8-4(2)12/h1H3,(H,9,10)(H2,7,8,11,12)

InChIKey

MDLXLFIWVDNDJR-UHFFFAOYSA-N

Compound name

5-methyl-2-oxo-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 186.00992 Da
Monoisotopic Mass: -0.3
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]+	187.017196	134.3
[M+Na]+	208.999138	144.8
[M-H]-	185.002644	132.4
[M+NH4]+	204.043743	150.2
[M+K]+	224.973078	139.5
[M+H-H2O]+	169.007180	128.7
[M+HCOO]-	231.008121	147.5
[M+CH3COO]-	245.023771	172.2
[M+Na-2H]-	206.984586	135.9
[M]+	186.00937142	133.3
[M]-	186.01046858	133.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe