CID 167727810

5-bromo-4-fluoro-2-(methylsulfanyl)pyrimidine

Structural Information

Molecular Formula
C5H4BrFN2S
SMILES
CSC1=NC=C(C(=N1)F)Br
InChI
InChI=1S/C5H4BrFN2S/c1-10-5-8-2-3(6)4(7)9-5/h2H,1H3
InChIKey
PONHVIRLRMHAQP-UHFFFAOYSA-N
Compound name
5-bromo-4-fluoro-2-methylsulfanylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.92625 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.93353 123.3
[M+Na]+ 244.91547 138.3
[M-H]- 220.91897 127.1
[M+NH4]+ 239.96007 144.2
[M+K]+ 260.88941 126.6
[M+H-H2O]+ 204.92351 122.9
[M+HCOO]- 266.92445 138.7
[M+CH3COO]- 280.94010 184.0
[M+Na-2H]- 242.90092 130.4
[M]+ 221.92570 143.5
[M]- 221.92680 143.5
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

No patent data available for this compound.