CID 161830

4,5-dibromo-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C5H3Br2NO2
SMILES
C1=C(NC(=C1Br)Br)C(=O)O
InChI
InChI=1S/C5H3Br2NO2/c6-2-1-3(5(9)10)8-4(2)7/h1,8H,(H,9,10)
InChIKey
ZUROCNHARMFRKA-UHFFFAOYSA-N
Compound name
4,5-dibromo-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

1065
Patents

266.85306 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.86034 149.4
[M+Na]+ 289.84228 143.1
[M+NH4]+ 284.88688 150.3
[M+K]+ 305.81622 151.3
[M-H]- 265.84578 148.2
[M+Na-2H]- 287.82773 148.8
[M]+ 266.85251 146.8
[M]- 266.85361 146.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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