CID 15295215

8-chloro-2-(methylthio)pyrimido[5,4-d]pyrimidine

Structural Information

Molecular Formula
C7H5ClN4S
SMILES
CSC1=NC=C2C(=N1)C(=NC=N2)Cl
InChI
InChI=1S/C7H5ClN4S/c1-13-7-9-2-4-5(12-7)6(8)11-3-10-4/h2-3H,1H3
InChIKey
YBAUXEUJXJTKCH-UHFFFAOYSA-N
Compound name
4-chloro-6-methylsulfanylpyrimido[5,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

169
Patents

211.99234 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.99962 137.9
[M+Na]+ 234.98156 150.7
[M-H]- 210.98506 137.7
[M+NH4]+ 230.02616 154.2
[M+K]+ 250.95550 145.4
[M+H-H2O]+ 194.98960 130.6
[M+HCOO]- 256.99054 147.9
[M+CH3COO]- 271.00619 150.6
[M+Na-2H]- 232.96701 145.1
[M]+ 211.99179 142.5
[M]- 211.99289 142.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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