CID 1241459

5-chloro-2-methanesulfonylpyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C6H5ClN2O4S
SMILES
CS(=O)(=O)C1=NC=C(C(=N1)C(=O)O)Cl
InChI
InChI=1S/C6H5ClN2O4S/c1-14(12,13)6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
InChIKey
WZUPWJVRWIVWEF-UHFFFAOYSA-N
Compound name
5-chloro-2-methylsulfonylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

35
Patents

235.96585 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.97313 141.1
[M+Na]+ 258.95507 152.2
[M-H]- 234.95857 142.1
[M+NH4]+ 253.99967 157.1
[M+K]+ 274.92901 148.4
[M+H-H2O]+ 218.96311 136.1
[M+HCOO]- 280.96405 151.6
[M+CH3COO]- 294.97970 182.0
[M+Na-2H]- 256.94052 145.2
[M]+ 235.96530 146.1
[M]- 235.96640 146.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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