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

57
Patents

182.03592 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.04320 134.2
[M+Na]+ 205.02514 147.5
[M-H]- 181.02864 134.0
[M+NH4]+ 200.06974 152.9
[M+K]+ 220.99908 143.0
[M+H-H2O]+ 165.03318 126.1
[M+HCOO]- 227.03412 151.3
[M+CH3COO]- 241.04977 148.0
[M+Na-2H]- 203.01059 142.6
[M]+ 182.03537 138.8
[M]- 182.03647 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