CID 3858901

4-iodo-2-(methylthio)pyrimidine

Structural Information

Molecular Formula
C5H5IN2S
SMILES
CSC1=NC=CC(=N1)I
InChI
InChI=1S/C5H5IN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3
InChIKey
SECBGKYJKCNDID-UHFFFAOYSA-N
Compound name
4-iodo-2-methylsulfanylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

402
Patents

251.92181 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.92909 130.1
[M+Na]+ 274.91103 133.2
[M-H]- 250.91453 124.8
[M+NH4]+ 269.95563 144.9
[M+K]+ 290.88497 136.6
[M+H-H2O]+ 234.91907 120.2
[M+HCOO]- 296.92001 143.2
[M+CH3COO]- 310.93566 181.6
[M+Na-2H]- 272.89648 124.0
[M]+ 251.92126 129.5
[M]- 251.92236 129.5
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