CID 21992201

2-methanesulfonylpyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C6H6N2O4S
SMILES
CS(=O)(=O)C1=NC=CC(=N1)C(=O)O
InChI
InChI=1S/C6H6N2O4S/c1-13(11,12)6-7-3-2-4(8-6)5(9)10/h2-3H,1H3,(H,9,10)
InChIKey
WSXZNFILTBDHHA-UHFFFAOYSA-N
Compound name
2-methylsulfonylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

170
Patents

202.00482 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.012096 137.8
[M+Na]+ 224.994038 147.6
[M-H]- 200.997544 138.3
[M+NH4]+ 220.038643 154.0
[M+K]+ 240.967978 145.2
[M+H-H2O]+ 185.002080 131.6
[M+HCOO]- 247.003021 152.8
[M+CH3COO]- 261.018671 177.0
[M+Na-2H]- 222.979486 142.8
[M]+ 202.00427142 140.6
[M]- 202.00536858 140.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe