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]+ 231.96039 139.1
[M+Na]+ 253.94233 152.0
[M-H]- 229.94583 143.5
[M+NH4]+ 248.98693 160.7
[M+K]+ 269.91627 141.4
[M+H-H2O]+ 213.95037 139.2
[M+HCOO]- 275.95131 159.8
[M+CH3COO]- 289.96696 182.7
[M+Na-2H]- 251.92778 144.1
[M]+ 230.95256 158.9
[M]- 230.95366 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