CID 84048987

Methyl 4-bromo-5-formyl-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula

C₇H₆BrNO₃

SMILES

COC(=O)C1=CC(=C(N1)C=O)Br

InChI

InChI=1S/C7H6BrNO3/c1-12-7(11)5-2-4(8)6(3-10)9-5/h2-3,9H,1H3

InChIKey

YSYSFEKEXHJIIY-UHFFFAOYSA-N

Compound name

methyl 4-bromo-5-formyl-1H-pyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 230.95311 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]+	231.96039	144.6
[M+Na]+	253.94233	145.8
[M+NH4]+	248.98693	147.5
[M+K]+	269.91627	148.9
[M-H]-	229.94583	142.2
[M+Na-2H]-	251.92778	145.0
[M]+	230.95256	142.5
[M]-	230.95366	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe