CID 4913384

5-bromo-2-methanesulfonylpyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C6H5BrN2O4S
SMILES
CS(=O)(=O)C1=NC=C(C(=N1)C(=O)O)Br
InChI
InChI=1S/C6H5BrN2O4S/c1-14(12,13)6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
InChIKey
UEYGRSDYBWXDKJ-UHFFFAOYSA-N
Compound name
5-bromo-2-methylsulfonylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

279.91534 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.92262 136.0
[M+Na]+ 302.90456 149.7
[M-H]- 278.90806 139.6
[M+NH4]+ 297.94916 153.3
[M+K]+ 318.87850 138.2
[M+H-H2O]+ 262.91260 136.2
[M+HCOO]- 324.91354 149.3
[M+CH3COO]- 338.92919 188.4
[M+Na-2H]- 300.89001 142.7
[M]+ 279.91479 157.8
[M]- 279.91589 157.8
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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