CID 135404933

Chembl50781

Structural Information

Molecular Formula
C15H15Cl2N5O4
SMILES
C1=C(C=C(C=C1Cl)Cl)NC2=NC3=C(C(=O)N2)N=CN3COC(CO)CO
InChI
InChI=1S/C15H15Cl2N5O4/c16-8-1-9(17)3-10(2-8)19-15-20-13-12(14(25)21-15)18-6-22(13)7-26-11(4-23)5-24/h1-3,6,11,23-24H,4-5,7H2,(H2,19,20,21,25)
InChIKey
DMGAPZUWIVCDSV-UHFFFAOYSA-N
Compound name
2-(3,5-dichloroanilino)-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

399.0501 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.05738 181.8
[M+Na]+ 422.03932 192.4
[M-H]- 398.04282 181.3
[M+NH4]+ 417.08392 189.8
[M+K]+ 438.01326 185.1
[M+H-H2O]+ 382.04736 173.3
[M+HCOO]- 444.04830 189.2
[M+CH3COO]- 458.06395 190.3
[M+Na-2H]- 420.02477 184.6
[M]+ 399.04955 187.6
[M]- 399.05065 187.6
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.