CID 13636519

4-chloro-5-iodo-2-(methylthio)pyrimidine

Structural Information

Molecular Formula
C5H4ClIN2S
SMILES
CSC1=NC=C(C(=N1)Cl)I
InChI
InChI=1S/C5H4ClIN2S/c1-10-5-8-2-3(7)4(6)9-5/h2H,1H3
InChIKey
RPTQHLHIBGHGBF-UHFFFAOYSA-N
Compound name
4-chloro-5-iodo-2-methylsulfanylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

133
Patents

285.88284 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.89012 132.2
[M+Na]+ 308.87206 136.7
[M-H]- 284.87556 127.2
[M+NH4]+ 303.91666 146.8
[M+K]+ 324.84600 138.6
[M+H-H2O]+ 268.88010 123.2
[M+HCOO]- 330.88104 141.0
[M+CH3COO]- 344.89669 186.2
[M+Na-2H]- 306.85751 125.4
[M]+ 285.88229 133.6
[M]- 285.88339 133.6
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