CID 5408997

6-chloro-2-methyl-9h-purine

Structural Information

Molecular Formula
C6H5ClN4
SMILES
CC1=NC2=C(C(=N1)Cl)NC=N2
InChI
InChI=1S/C6H5ClN4/c1-3-10-5(7)4-6(11-3)9-2-8-4/h2H,1H3,(H,8,9,10,11)
InChIKey
KKTMNZXPLHVDBC-UHFFFAOYSA-N
Compound name
6-chloro-2-methyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

157
Patents

168.02028 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.02756 129.5
[M+Na]+ 191.00950 145.0
[M+NH4]+ 186.05410 137.7
[M+K]+ 206.98344 140.0
[M-H]- 167.01300 129.5
[M+Na-2H]- 188.99495 136.6
[M]+ 168.01973 131.9
[M]- 168.02083 131.9
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

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