CID 18452757

914208-17-6

Structural Information

Molecular Formula

C₆H₆N₂O₄S

SMILES

CS(=O)(=O)C1=NC=C(C=N1)C(=O)O

InChI

InChI=1S/C6H6N2O4S/c1-13(11,12)6-7-2-4(3-8-6)5(9)10/h2-3H,1H3,(H,9,10)

InChIKey

LNADHOIWAYQWPG-UHFFFAOYSA-N

Compound name

2-methylsulfonylpyrimidine-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 388
Patents: 202.00482 Da
Monoisotopic Mass: -0.7
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]+	203.01210	137.8
[M+Na]+	224.99404	147.6
[M-H]-	200.99754	138.3
[M+NH4]+	220.03864	154.0
[M+K]+	240.96798	145.2
[M+H-H2O]+	185.00208	131.6
[M+HCOO]-	247.00302	152.8
[M+CH3COO]-	261.01867	177.0
[M+Na-2H]-	222.97949	142.8
[M]+	202.00427	140.6
[M]-	202.00537	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe