CID 90402469

8-bromo-7-(4-chlorobenzyl)-1-(3-hydroxypropyl)-3-methyl-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C16H16BrClN4O3
SMILES
CN1C2=C(C(=O)N(C1=O)CCCO)N(C(=N2)Br)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H16BrClN4O3/c1-20-13-12(14(24)21(16(20)25)7-2-8-23)22(15(17)19-13)9-10-3-5-11(18)6-4-10/h3-6,23H,2,7-9H2,1H3
InChIKey
QMJODVNXZONJNP-UHFFFAOYSA-N
Compound name
8-bromo-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

426.00943 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.01671 193.6
[M+Na]+ 448.99865 200.1
[M+NH4]+ 444.04325 195.5
[M+K]+ 464.97259 200.0
[M-H]- 425.00215 193.1
[M+Na-2H]- 446.98410 195.1
[M]+ 426.00888 193.4
[M]- 426.00998 193.4
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

patents stripe