CID 84048987

Methyl 4-bromo-5-formyl-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C7H6BrNO3
SMILES
COC(=O)C1=CC(=C(N1)C=O)Br
InChI
InChI=1S/C7H6BrNO3/c1-12-7(11)5-2-4(8)6(3-10)9-5/h2-3,9H,1H3
InChIKey
YSYSFEKEXHJIIY-UHFFFAOYSA-N
Compound name
methyl 4-bromo-5-formyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 139.1
[M+Na]+ 253.942328 152.0
[M-H]- 229.945834 143.5
[M+NH4]+ 248.986933 160.7
[M+K]+ 269.916268 141.4
[M+H-H2O]+ 213.950370 139.2
[M+HCOO]- 275.951311 159.8
[M+CH3COO]- 289.966961 182.7
[M+Na-2H]- 251.927776 144.1
[M]+ 230.95256142 158.9
[M]- 230.95365858 158.9
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

patents stripe