CID 265881

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

Structural Information

Molecular Formula
C5H4BrClN2S
SMILES
CSC1=NC=C(C(=N1)Cl)Br
InChI
InChI=1S/C5H4BrClN2S/c1-10-5-8-2-3(6)4(7)9-5/h2H,1H3
InChIKey
XVRYJQACDDVZEI-UHFFFAOYSA-N
Compound name
5-bromo-4-chloro-2-methylsulfanylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

220
Patents

237.89671 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.90399 124.1
[M+Na]+ 260.88593 139.8
[M-H]- 236.88943 129.1
[M+NH4]+ 255.93053 145.3
[M+K]+ 276.85987 126.8
[M+H-H2O]+ 220.89397 125.3
[M+HCOO]- 282.89491 136.0
[M+CH3COO]- 296.91056 185.0
[M+Na-2H]- 258.87138 131.6
[M]+ 237.89616 146.7
[M]- 237.89726 146.7
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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