CID 9454255

4-bromo-5-formyl-1-methyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C7H6BrNO3
SMILES
CN1C(=CC(=C1C=O)Br)C(=O)O
InChI
InChI=1S/C7H6BrNO3/c1-9-5(7(11)12)2-4(8)6(9)3-10/h2-3H,1H3,(H,11,12)
InChIKey
HGBXJHMKEDXJRY-UHFFFAOYSA-N
Compound name
4-bromo-5-formyl-1-methylpyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.95311 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.960386 137.9
[M+Na]+ 253.942328 151.6
[M-H]- 229.945834 142.7
[M+NH4]+ 248.986933 159.8
[M+K]+ 269.916268 141.0
[M+H-H2O]+ 213.950370 138.3
[M+HCOO]- 275.951311 158.6
[M+CH3COO]- 289.966961 184.5
[M+Na-2H]- 251.927776 142.4
[M]+ 230.95256142 158.2
[M]- 230.95365858 158.2
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

No patent data available for this compound.