CID 71332044

2470438-17-4

Structural Information

Molecular Formula
C7H7ClN4
SMILES
CC1=NC2=C(N1)C(=NC(=N2)C)Cl
InChI
InChI=1S/C7H7ClN4/c1-3-9-5-6(8)10-4(2)12-7(5)11-3/h1-2H3,(H,9,10,11,12)
InChIKey
AOJUMUSJTUPQBI-UHFFFAOYSA-N
Compound name
6-chloro-2,8-dimethyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

182.03592 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.04320 135.3
[M+Na]+ 205.02514 149.1
[M-H]- 181.02864 134.2
[M+NH4]+ 200.06974 153.6
[M+K]+ 220.99908 143.7
[M+H-H2O]+ 165.03318 127.9
[M+HCOO]- 227.03412 150.9
[M+CH3COO]- 241.04977 148.8
[M+Na-2H]- 203.01059 142.5
[M]+ 182.03537 138.4
[M]- 182.03647 138.4
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

patents stripe