CID 5324607

Ethyl 4-bromopyrrole-2-carboxylate

Structural Information

Molecular Formula
C7H8BrNO2
SMILES
CCOC(=O)C1=CC(=CN1)Br
InChI
InChI=1S/C7H8BrNO2/c1-2-11-7(10)6-3-5(8)4-9-6/h3-4,9H,2H2,1H3
InChIKey
ZNKYCJKUHXQUJQ-UHFFFAOYSA-N
Compound name
ethyl 4-bromo-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

216.97385 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.981126 139.1
[M+Na]+ 239.963068 151.0
[M-H]- 215.966574 143.1
[M+NH4]+ 235.007673 161.1
[M+K]+ 255.937008 140.6
[M+H-H2O]+ 199.971110 139.1
[M+HCOO]- 261.972051 159.5
[M+CH3COO]- 275.987701 180.5
[M+Na-2H]- 237.948516 144.6
[M]+ 216.97330142 157.9
[M]- 216.97439858 157.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe