CID 15500721

2-bromo-5-(1h-pyrrol-1-yl)benzoic acid

Structural Information

Molecular Formula

C₁₁H₈BrNO₂

SMILES

C1=CN(C=C1)C2=CC(=C(C=C2)Br)C(=O)O

InChI

InChI=1S/C11H8BrNO2/c12-10-4-3-8(7-9(10)11(14)15)13-5-1-2-6-13/h1-7H,(H,14,15)

InChIKey

AXBOCLQRORPQAZ-UHFFFAOYSA-N

Compound name

2-bromo-5-pyrrol-1-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 264.97385 Da
Monoisotopic Mass: 2.5
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]+	265.98113	152.2
[M+Na]+	287.96307	155.6
[M+NH4]+	283.00767	156.4
[M+K]+	303.93701	157.2
[M-H]-	263.96657	152.9
[M+Na-2H]-	285.94852	156.0
[M]+	264.97330	151.6
[M]-	264.97440	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe