CID 5324414

4-chloro-2-(methylthio)-7h-pyrrolo[2,3-d]pyrimidine

Structural Information

Molecular Formula
C7H6ClN3S
SMILES
CSC1=NC2=C(C=CN2)C(=N1)Cl
InChI
InChI=1S/C7H6ClN3S/c1-12-7-10-5(8)4-2-3-9-6(4)11-7/h2-3H,1H3,(H,9,10,11)
InChIKey
WEGGBXZHIWVHOI-UHFFFAOYSA-N
Compound name
4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

198.9971 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.00438 135.6
[M+Na]+ 221.98632 149.2
[M-H]- 197.98982 136.1
[M+NH4]+ 217.03092 155.3
[M+K]+ 237.96026 143.5
[M+H-H2O]+ 181.99436 129.9
[M+HCOO]- 243.99530 147.8
[M+CH3COO]- 258.01095 149.3
[M+Na-2H]- 219.97177 140.4
[M]+ 198.99655 140.3
[M]- 198.99765 140.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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