CID 511651

6-(4-bromo-phenyl)-3-(2-hydroxy-1-hydroxymethyl-ethoxymethyl)-3,5-dihydro-1,3,4,5,7a-pentaaza-s-indacen-8-one

Structural Information

Molecular Formula
C17H16BrN5O4
SMILES
C1=CC(=CC=C1C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COC(CO)CO)Br
InChI
InChI=1S/C17H16BrN5O4/c18-11-3-1-10(2-4-11)13-5-23-16(26)14-15(21-17(23)20-13)22(8-19-14)9-27-12(6-24)7-25/h1-5,8,12,24-25H,6-7,9H2,(H,20,21)
InChIKey
GXMVZHSHZCPLRR-UHFFFAOYSA-N
Compound name
6-(4-bromophenyl)-3-(1,3-dihydroxypropan-2-yloxymethyl)-5H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.03857 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.04585 186.5
[M+Na]+ 456.02779 200.0
[M-H]- 432.03129 190.1
[M+NH4]+ 451.07239 197.5
[M+K]+ 472.00173 187.4
[M+H-H2O]+ 416.03583 184.7
[M+HCOO]- 478.03677 200.5
[M+CH3COO]- 492.05242 197.5
[M+Na-2H]- 454.01324 190.2
[M]+ 433.03802 209.8
[M]- 433.03912 209.8
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.