CID 291786

5-bromo-2-(methylthio)pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C6H5BrN2O2S
SMILES
CSC1=NC=C(C(=N1)C(=O)O)Br
InChI
InChI=1S/C6H5BrN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
InChIKey
YJEWVVYJOJJLBP-UHFFFAOYSA-N
Compound name
5-bromo-2-methylsulfanylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

437
Patents

247.9255 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.93278 130.5
[M+Na]+ 270.91472 144.0
[M-H]- 246.91822 134.0
[M+NH4]+ 265.95932 149.4
[M+K]+ 286.88866 132.3
[M+H-H2O]+ 230.92276 130.6
[M+HCOO]- 292.92370 144.6
[M+CH3COO]- 306.93935 185.5
[M+Na-2H]- 268.90017 136.3
[M]+ 247.92495 151.6
[M]- 247.92605 151.6
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

patents stripe