CID 13168031

6-chloro-8-(chloromethyl)-7h-purine

Structural Information

Molecular Formula
C6H4Cl2N4
SMILES
C1=NC2=C(C(=N1)Cl)NC(=N2)CCl
InChI
InChI=1S/C6H4Cl2N4/c7-1-3-11-4-5(8)9-2-10-6(4)12-3/h2H,1H2,(H,9,10,11,12)
InChIKey
NUHGPUQMGWPMMD-UHFFFAOYSA-N
Compound name
6-chloro-8-(chloromethyl)-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.98131 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.98859 135.3
[M+Na]+ 224.97053 148.6
[M-H]- 200.97403 132.9
[M+NH4]+ 220.01513 152.6
[M+K]+ 240.94447 142.4
[M+H-H2O]+ 184.97857 127.6
[M+HCOO]- 246.97951 145.8
[M+CH3COO]- 260.99516 147.9
[M+Na-2H]- 222.95598 142.8
[M]+ 201.98076 138.2
[M]- 201.98186 138.2
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

No patent data available for this compound.