CID 512924

Ethyl 1-(2-acetoxyethoxymethyl)-4-bromo-2,5-diphenyl-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C24H24BrNO5
SMILES
CCOC(=O)C1=C(N(C(=C1Br)C2=CC=CC=C2)COCCOC(=O)C)C3=CC=CC=C3
InChI
InChI=1S/C24H24BrNO5/c1-3-30-24(28)20-21(25)23(19-12-8-5-9-13-19)26(16-29-14-15-31-17(2)27)22(20)18-10-6-4-7-11-18/h4-13H,3,14-16H2,1-2H3
InChIKey
NHQMTDJIOAWANT-UHFFFAOYSA-N
Compound name
ethyl 1-(2-acetyloxyethoxymethyl)-4-bromo-2,5-diphenylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

485.0838 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.09108 209.0
[M+Na]+ 508.07302 217.5
[M-H]- 484.07652 219.6
[M+NH4]+ 503.11762 220.6
[M+K]+ 524.04696 206.7
[M+H-H2O]+ 468.08106 205.6
[M+HCOO]- 530.08200 227.5
[M+CH3COO]- 544.09765 230.6
[M+Na-2H]- 506.05847 207.5
[M]+ 485.08325 233.8
[M]- 485.08435 233.8
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

No patent data available for this compound.