CID 53830748

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
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

literature stripe

Patent stripe

patents stripe