CID 39870616

4-bromo-5-chloro-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C5H3BrClNO2
SMILES
C1=C(NC(=C1Br)Cl)C(=O)O
InChI
InChI=1S/C5H3BrClNO2/c6-2-1-3(5(9)10)8-4(2)7/h1,8H,(H,9,10)
InChIKey
NDXMSHURLVCDLP-UHFFFAOYSA-N
Compound name
4-bromo-5-chloro-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

222.90356 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.91084 134.8
[M+Na]+ 245.89278 148.8
[M-H]- 221.89628 138.0
[M+NH4]+ 240.93738 156.9
[M+K]+ 261.86672 135.8
[M+H-H2O]+ 205.90082 136.1
[M+HCOO]- 267.90176 149.9
[M+CH3COO]- 281.91741 177.8
[M+Na-2H]- 243.87823 139.9
[M]+ 222.90301 153.1
[M]- 222.90411 153.1
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