CID 83670180

4-bromo-5-formyl-3-methyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C7H6BrNO3
SMILES
CC1=C(NC(=C1Br)C=O)C(=O)O
InChI
InChI=1S/C7H6BrNO3/c1-3-5(8)4(2-10)9-6(3)7(11)12/h2,9H,1H3,(H,11,12)
InChIKey
QSIGHRNONVOJQH-UHFFFAOYSA-N
Compound name
4-bromo-5-formyl-3-methyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.95311 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.960386 139.3
[M+Na]+ 253.942328 152.4
[M-H]- 229.945834 142.6
[M+NH4]+ 248.986933 160.3
[M+K]+ 269.916268 140.9
[M+H-H2O]+ 213.950370 139.6
[M+HCOO]- 275.951311 158.5
[M+CH3COO]- 289.966961 182.1
[M+Na-2H]- 251.927776 143.1
[M]+ 230.95256142 157.6
[M]- 230.95365858 157.6
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.