CID 96786

6-chloro-9-(4-methoxyphenyl)-9h-purine

Structural Information

Molecular Formula
C12H9ClN4O
SMILES
COC1=CC=C(C=C1)N2C=NC3=C2N=CN=C3Cl
InChI
InChI=1S/C12H9ClN4O/c1-18-9-4-2-8(3-5-9)17-7-16-10-11(13)14-6-15-12(10)17/h2-7H,1H3
InChIKey
BBGNCJAADRAEKV-UHFFFAOYSA-N
Compound name
6-chloro-9-(4-methoxyphenyl)purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

260.04648 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.05376 154.6
[M+Na]+ 283.03570 167.8
[M-H]- 259.03920 157.8
[M+NH4]+ 278.08030 169.8
[M+K]+ 299.00964 161.8
[M+H-H2O]+ 243.04374 144.8
[M+HCOO]- 305.04468 171.5
[M+CH3COO]- 319.06033 167.4
[M+Na-2H]- 281.02115 161.9
[M]+ 260.04593 160.3
[M]- 260.04703 160.3
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