CID 10890186

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

Structural Information

Molecular Formula
C8H8BrNO3
SMILES
CC(=O)C1=C(C=C(N1)C(=O)OC)Br
InChI
InChI=1S/C8H8BrNO3/c1-4(11)7-5(9)3-6(10-7)8(12)13-2/h3,10H,1-2H3
InChIKey
IECZBSNUKCUXBB-UHFFFAOYSA-N
Compound name
methyl 5-acetyl-4-bromo-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

244.96877 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.976046 144.1
[M+Na]+ 267.957988 156.3
[M-H]- 243.961494 148.5
[M+NH4]+ 263.002593 165.1
[M+K]+ 283.931928 146.0
[M+H-H2O]+ 227.966030 144.1
[M+HCOO]- 289.966971 163.6
[M+CH3COO]- 303.982621 186.4
[M+Na-2H]- 265.943436 147.4
[M]+ 244.96822142 163.7
[M]- 244.96931858 163.7
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