CID 2741381

4-bromo-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C5H4BrNO2
SMILES
C1=C(NC=C1Br)C(=O)O
InChI
InChI=1S/C5H4BrNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)
InChIKey
YUWKEVJEMKKVGQ-UHFFFAOYSA-N
Compound name
4-bromo-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

168
Patents

188.94254 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.94982 130.7
[M+Na]+ 211.93176 142.9
[M-H]- 187.93526 133.7
[M+NH4]+ 206.97636 153.0
[M+K]+ 227.90570 132.0
[M+H-H2O]+ 171.93980 131.2
[M+HCOO]- 233.94074 150.3
[M+CH3COO]- 247.95639 173.1
[M+Na-2H]- 209.91721 136.7
[M]+ 188.94199 147.1
[M]- 188.94309 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

literature stripe

Patent stripe

patents stripe