CID 81561531

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

Structural Information

Molecular Formula
C11H8BrNO2
SMILES
C1=CN(C=C1)C2=CC(=CC(=C2)C(=O)O)Br
InChI
InChI=1S/C11H8BrNO2/c12-9-5-8(11(14)15)6-10(7-9)13-3-1-2-4-13/h1-7H,(H,14,15)
InChIKey
JAMBJPQTSHCOGM-UHFFFAOYSA-N
Compound name
3-bromo-5-pyrrol-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.97385 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.98113 149.9
[M+Na]+ 287.96307 161.9
[M-H]- 263.96657 157.3
[M+NH4]+ 283.00767 169.9
[M+K]+ 303.93701 150.6
[M+H-H2O]+ 247.97111 149.5
[M+HCOO]- 309.97205 170.5
[M+CH3COO]- 323.98770 189.3
[M+Na-2H]- 285.94852 154.9
[M]+ 264.97330 168.3
[M]- 264.97440 168.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.