CID 3153007

672265-76-8

Structural Information

Molecular Formula
C16H18ClN5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCOC)CC3=CC=CC=C3Cl
InChI
InChI=1S/C16H18ClN5O3/c1-21-13-12(14(23)20-16(21)24)22(15(19-13)18-7-8-25-2)9-10-5-3-4-6-11(10)17/h3-6H,7-9H2,1-2H3,(H,18,19)(H,20,23,24)
InChIKey
RHEYYPCNGXYNMD-UHFFFAOYSA-N
Compound name
7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.1098 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.11708 183.1
[M+Na]+ 386.09902 195.8
[M-H]- 362.10252 185.7
[M+NH4]+ 381.14362 193.7
[M+K]+ 402.07296 188.3
[M+H-H2O]+ 346.10706 173.4
[M+HCOO]- 408.10800 198.8
[M+CH3COO]- 422.12365 214.5
[M+Na-2H]- 384.08447 186.4
[M]+ 363.10925 190.4
[M]- 363.11035 190.4
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.