CID 90402469

1628285-95-9

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 183.1
[M+Na]+ 448.99865 199.8
[M-H]- 425.00215 188.6
[M+NH4]+ 444.04325 196.0
[M+K]+ 464.97259 185.0
[M+H-H2O]+ 409.00669 180.9
[M+HCOO]- 471.00763 195.9
[M+CH3COO]- 485.02328 195.8
[M+Na-2H]- 446.98410 186.5
[M]+ 426.00888 209.3
[M]- 426.00998 209.3
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