CID 226068

6-chloro-9-ethyl-9h-purine

Structural Information

Molecular Formula
C7H7ClN4
SMILES
CCN1C=NC2=C1N=CN=C2Cl
InChI
InChI=1S/C7H7ClN4/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3
InChIKey
YSKHRCGNQFWRFM-UHFFFAOYSA-N
Compound name
6-chloro-9-ethylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

182.03592 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.043196 134.2
[M+Na]+ 205.025138 147.5
[M-H]- 181.028644 134.0
[M+NH4]+ 200.069743 152.9
[M+K]+ 220.999078 143.0
[M+H-H2O]+ 165.033180 126.1
[M+HCOO]- 227.034121 151.3
[M+CH3COO]- 241.049771 148.0
[M+Na-2H]- 203.010586 142.6
[M]+ 182.03537142 138.8
[M]- 182.03646858 138.8
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