CID 3059917

1h-purine, 8-(4-chloro-2-methoxyphenyl)-, monohydrochloride

Structural Information

Molecular Formula
C12H9ClN4O
SMILES
COC1=C(C=CC(=C1)Cl)C2=NC3=NC=NC=C3N2
InChI
InChI=1S/C12H9ClN4O/c1-18-10-4-7(13)2-3-8(10)11-16-9-5-14-6-15-12(9)17-11/h2-6H,1H3,(H,14,15,16,17)
InChIKey
PSQYYEXGTMWSBO-UHFFFAOYSA-N
Compound name
8-(4-chloro-2-methoxyphenyl)-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

260.04648 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.053756 154.7
[M+Na]+ 283.035698 167.5
[M-H]- 259.039204 156.6
[M+NH4]+ 278.080303 169.3
[M+K]+ 299.009638 160.6
[M+H-H2O]+ 243.043740 145.4
[M+HCOO]- 305.044681 170.2
[M+CH3COO]- 319.060331 166.9
[M+Na-2H]- 281.021146 161.7
[M]+ 260.04593142 158.7
[M]- 260.04702858 158.7
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