CID 89719658

3-bromo-4,5-dichloro-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C5H2BrCl2NO2
SMILES
C1(=C(NC(=C1Br)C(=O)O)Cl)Cl
InChI
InChI=1S/C5H2BrCl2NO2/c6-1-2(7)4(8)9-3(1)5(10)11/h9H,(H,10,11)
InChIKey
DXIGMRVMUHCKJH-UHFFFAOYSA-N
Compound name
3-bromo-4,5-dichloro-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.8646 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.87188 138.5
[M+Na]+ 279.85382 153.7
[M-H]- 255.85732 141.5
[M+NH4]+ 274.89842 159.9
[M+K]+ 295.82776 139.3
[M+H-H2O]+ 239.86186 140.6
[M+HCOO]- 301.86280 148.7
[M+CH3COO]- 315.87845 183.5
[M+Na-2H]- 277.83927 142.4
[M]+ 256.86405 157.7
[M]- 256.86515 157.7
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.

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No patent data available for this compound.