CID 4061341

397275-58-0

Structural Information

Molecular Formula

C₂₁H₁₅BrN₆O₄

SMILES

CN1C2=C(C(=O)N(C1=O)C)N3C=C(N(C3=N2)C4=CC=C(C=C4)Br)C5=CC(=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C21H15BrN6O4/c1-24-18-17(19(29)25(2)21(24)30)26-11-16(12-4-3-5-15(10-12)28(31)32)27(20(26)23-18)14-8-6-13(22)7-9-14/h3-11H,1-2H3

InChIKey

ORBVTNIDEBJXCI-UHFFFAOYSA-N

Compound name

6-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 494.0338 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	495.041076	206.8
[M+Na]+	517.023018	221.4
[M-H]-	493.026524	218.0
[M+NH4]+	512.067623	216.3
[M+K]+	532.996958	204.9
[M+H-H2O]+	477.031060	207.0
[M+HCOO]-	539.032001	225.4
[M+CH3COO]-	553.047651	229.4
[M+Na-2H]-	515.008466	212.0
[M]+	494.03325142	230.7
[M]-	494.03434858	230.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.