CID 3153005

7-(2-chlorobenzyl)-8-((3-hydroxypropyl)amino)-3-methyl-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C16H18ClN5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCO)CC3=CC=CC=C3Cl
InChI
InChI=1S/C16H18ClN5O3/c1-21-13-12(14(24)20-16(21)25)22(15(19-13)18-7-4-8-23)9-10-5-2-3-6-11(10)17/h2-3,5-6,23H,4,7-9H2,1H3,(H,18,19)(H,20,24,25)
InChIKey
RBSOAIJTLOABOD-UHFFFAOYSA-N
Compound name
7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.1098 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.117076 183.2
[M+Na]+ 386.099018 195.4
[M-H]- 362.102524 184.5
[M+NH4]+ 381.143623 193.1
[M+K]+ 402.072958 187.2
[M+H-H2O]+ 346.107060 173.9
[M+HCOO]- 408.108001 197.5
[M+CH3COO]- 422.123651 212.4
[M+Na-2H]- 384.084466 186.1
[M]+ 363.10925142 188.7
[M]- 363.11034858 188.7
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

No patent data available for this compound.