CID 14913559

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

Structural Information

Molecular Formula

C₁₁H₈BrNO₂

SMILES

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

InChI

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

InChIKey

SMRANFSYHYJPIM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 264.97385 Da
Monoisotopic Mass: 3.4
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]+	265.981126	149.9
[M+Na]+	287.963068	161.9
[M-H]-	263.966574	157.3
[M+NH4]+	283.007673	169.9
[M+K]+	303.937008	150.6
[M+H-H2O]+	247.971110	149.5
[M+HCOO]-	309.972051	170.5
[M+CH3COO]-	323.987701	189.3
[M+Na-2H]-	285.948516	154.9
[M]+	264.97330142	168.3
[M]-	264.97439858	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.