CID 11819550

98026-79-0

Structural Information

Molecular Formula

C₄H₂BrNO₂

SMILES

C1=C(C(=O)NC1=O)Br

InChI

InChI=1S/C4H2BrNO2/c5-2-1-3(7)6-4(2)8/h1H,(H,6,7,8)

InChIKey

QBLRHWLVSHLMSP-UHFFFAOYSA-N

Compound name

3-bromopyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 645
Patents: 174.9269 Da
Monoisotopic Mass: 0.2
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]+	175.934176	124.5
[M+Na]+	197.916118	138.1
[M-H]-	173.919624	128.9
[M+NH4]+	192.960723	148.2
[M+K]+	213.890058	127.5
[M+H-H2O]+	157.924160	125.3
[M+HCOO]-	219.925101	145.6
[M+CH3COO]-	233.940751	172.5
[M+Na-2H]-	195.901566	131.3
[M]+	174.92635142	141.3
[M]-	174.92744858	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe