CID 71741586

1255099-52-5

Structural Information

Molecular Formula
C8H6ClN3S
SMILES
CSC1=NC=C2C(=N1)C=CN=C2Cl
InChI
InChI=1S/C8H6ClN3S/c1-13-8-11-4-5-6(12-8)2-3-10-7(5)9/h2-4H,1H3
InChIKey
PLQLDJOSXAPLFB-UHFFFAOYSA-N
Compound name
5-chloro-2-methylsulfanylpyrido[4,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

210.9971 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.004376 137.7
[M+Na]+ 233.986318 150.0
[M-H]- 209.989824 138.8
[M+NH4]+ 229.030923 155.5
[M+K]+ 249.960258 144.7
[M+H-H2O]+ 193.994360 131.0
[M+HCOO]- 255.995301 148.8
[M+CH3COO]- 270.010951 150.8
[M+Na-2H]- 231.971766 144.6
[M]+ 210.99655142 142.3
[M]- 210.99764858 142.3
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

patents stripe