CID 44189804

941714-57-4

Structural Information

Molecular Formula

C₆H₆BrNO₂

SMILES

COC(=O)C1=C(C=CN1)Br

InChI

InChI=1S/C6H6BrNO2/c1-10-6(9)5-4(7)2-3-8-5/h2-3,8H,1H3

InChIKey

RWYUPXPKZMQREC-UHFFFAOYSA-N

Compound name

methyl 3-bromo-1H-pyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 140
Patents: 202.95819 Da
Monoisotopic Mass: 1.6
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]+	203.96547	138.3
[M+Na]+	225.94741	139.8
[M+NH4]+	220.99201	142.1
[M+K]+	241.92135	142.6
[M-H]-	201.95091	136.7
[M+Na-2H]-	223.93286	139.7
[M]+	202.95764	136.6
[M]-	202.95874	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe