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

26
Patents

210.9971 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.00438 137.7
[M+Na]+ 233.98632 150.0
[M-H]- 209.98982 138.8
[M+NH4]+ 229.03092 155.5
[M+K]+ 249.96026 144.7
[M+H-H2O]+ 193.99436 131.0
[M+HCOO]- 255.99530 148.8
[M+CH3COO]- 270.01095 150.8
[M+Na-2H]- 231.97177 144.6
[M]+ 210.99655 142.3
[M]- 210.99765 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