CID 4738564

5-bromo-2-(methylsulfanyl)pyrimidine

Structural Information

Molecular Formula
C5H5BrN2S
SMILES
CSC1=NC=C(C=N1)Br
InChI
InChI=1S/C5H5BrN2S/c1-9-5-7-2-4(6)3-8-5/h2-3H,1H3
InChIKey
WFLSPLBDSJLPFW-UHFFFAOYSA-N
Compound name
5-bromo-2-methylsulfanylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

342
Patents

203.93568 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.94296 120.4
[M+Na]+ 226.92490 134.5
[M-H]- 202.92840 125.2
[M+NH4]+ 221.96950 141.8
[M+K]+ 242.89884 123.4
[M+H-H2O]+ 186.93294 120.8
[M+HCOO]- 248.93388 136.8
[M+CH3COO]- 262.94953 180.4
[M+Na-2H]- 224.91035 128.8
[M]+ 203.93513 141.2
[M]- 203.93623 141.2
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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