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

1
Patents

244.96877 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.97605 144.1
[M+Na]+ 267.95799 156.3
[M-H]- 243.96149 148.5
[M+NH4]+ 263.00259 165.1
[M+K]+ 283.93193 146.0
[M+H-H2O]+ 227.96603 144.1
[M+HCOO]- 289.96697 163.6
[M+CH3COO]- 303.98262 186.4
[M+Na-2H]- 265.94344 147.4
[M]+ 244.96822 163.7
[M]- 244.96932 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