CID 4198690

477333-82-7

Structural Information

Molecular Formula
C16H16BrClN4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CC(COC3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C16H16BrClN4O4/c1-20-13-12(14(24)21(2)16(20)25)22(15(17)19-13)7-10(23)8-26-11-5-3-9(18)4-6-11/h3-6,10,23H,7-8H2,1-2H3
InChIKey
PBAKGNBQEFAWLC-UHFFFAOYSA-N
Compound name
8-bromo-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.00436 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.01164 184.1
[M+Na]+ 464.99358 200.1
[M-H]- 440.99708 189.8
[M+NH4]+ 460.03818 196.1
[M+K]+ 480.96752 186.6
[M+H-H2O]+ 425.00162 182.0
[M+HCOO]- 487.00256 196.2
[M+CH3COO]- 501.01821 221.3
[M+Na-2H]- 462.97903 186.8
[M]+ 442.00381 211.1
[M]- 442.00491 211.1
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.