CID 96534205

299916-83-9

Structural Information

Molecular Formula

C₇H₆BrN₃O

SMILES

COC1=NC=NC2=C1NC=C2Br

InChI

InChI=1S/C7H6BrN3O/c1-12-7-6-5(10-3-11-7)4(8)2-9-6/h2-3,9H,1H3

InChIKey

HDGCDOWEEODMGH-UHFFFAOYSA-N

Compound name

7-bromo-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 226.96942 Da
Monoisotopic Mass: 1.4
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]+	227.97670	136.1
[M+Na]+	249.95864	151.1
[M-H]-	225.96214	139.4
[M+NH4]+	245.00324	156.7
[M+K]+	265.93258	139.8
[M+H-H2O]+	209.96668	135.7
[M+HCOO]-	271.96762	156.1
[M+CH3COO]-	285.98327	151.7
[M+Na-2H]-	247.94409	146.0
[M]+	226.96887	156.8
[M]-	226.96997	156.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe