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]+ 231.96039 137.9
[M+Na]+ 253.94233 151.6
[M-H]- 229.94583 142.7
[M+NH4]+ 248.98693 159.8
[M+K]+ 269.91627 141.0
[M+H-H2O]+ 213.95037 138.3
[M+HCOO]- 275.95131 158.6
[M+CH3COO]- 289.96696 184.5
[M+Na-2H]- 251.92778 142.4
[M]+ 230.95256 158.2
[M]- 230.95366 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.