CID 5408998

6-chloro-8-methyl-9h-purine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

168.02028 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.02756 130.2
[M+Na]+ 191.00950 143.5
[M-H]- 167.01300 128.8
[M+NH4]+ 186.05410 148.8
[M+K]+ 206.98344 138.3
[M+H-H2O]+ 151.01754 122.6
[M+HCOO]- 213.01848 146.1
[M+CH3COO]- 227.03413 143.8
[M+Na-2H]- 188.99495 138.7
[M]+ 168.01973 132.6
[M]- 168.02083 132.6
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