CID 7213145

932-82-1

Structural Information

Molecular Formula

C₅H₃Br₂NO

SMILES

C1=C(NC(=C1Br)Br)C=O

InChI

InChI=1S/C5H3Br2NO/c6-4-1-3(2-9)8-5(4)7/h1-2,8H

InChIKey

IJBMHOCPMBSRPX-UHFFFAOYSA-N

Compound name

4,5-dibromo-1H-pyrrole-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 17
Patents: 250.85814 Da
Monoisotopic Mass: 2.2
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]+	251.865416	130.6
[M+Na]+	273.847358	143.4
[M-H]-	249.850864	136.0
[M+NH4]+	268.891963	151.4
[M+K]+	289.821298	127.8
[M+H-H2O]+	233.855400	139.0
[M+HCOO]-	295.856341	147.2
[M+CH3COO]-	309.871991	193.5
[M+Na-2H]-	271.832806	137.6
[M]+	250.85759142	163.9
[M]-	250.85868858	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe