CID 50990522

5-bromo-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C5H4BrNO2
SMILES
C1=C(NC=C1C(=O)O)Br
InChI
InChI=1S/C5H4BrNO2/c6-4-1-3(2-7-4)5(8)9/h1-2,7H,(H,8,9)
InChIKey
DMYKYJWBQOBZGP-UHFFFAOYSA-N
Compound name
5-bromo-1H-pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

188.94254 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.949816 130.7
[M+Na]+ 211.931758 142.9
[M-H]- 187.935264 133.7
[M+NH4]+ 206.976363 153.0
[M+K]+ 227.905698 132.0
[M+H-H2O]+ 171.939800 131.2
[M+HCOO]- 233.940741 150.3
[M+CH3COO]- 247.956391 173.1
[M+Na-2H]- 209.917206 136.7
[M]+ 188.94199142 147.1
[M]- 188.94308858 147.1
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

patents stripe