CID 135480759

Chembl298690

Structural Information

Molecular Formula
C14H13Cl2N5O3
SMILES
C1=C(C=C(C=C1Cl)Cl)NC2=NC3=C(C(=O)N2)N=CN3COCCO
InChI
InChI=1S/C14H13Cl2N5O3/c15-8-3-9(16)5-10(4-8)18-14-19-12-11(13(23)20-14)17-6-21(12)7-24-2-1-22/h3-6,22H,1-2,7H2,(H2,18,19,20,23)
InChIKey
YLUBRUVDDJCRHD-UHFFFAOYSA-N
Compound name
2-(3,5-dichloroanilino)-9-(2-hydroxyethoxymethyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

369.03955 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.04683 177.1
[M+Na]+ 392.02877 189.2
[M-H]- 368.03227 177.6
[M+NH4]+ 387.07337 187.0
[M+K]+ 408.00271 181.3
[M+H-H2O]+ 352.03681 168.1
[M+HCOO]- 414.03775 186.8
[M+CH3COO]- 428.05340 186.7
[M+Na-2H]- 390.01422 181.3
[M]+ 369.03900 183.2
[M]- 369.04010 183.2
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

No patent data available for this compound.