CID 512935

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

Structural Information

Molecular Formula
C22H22BrNO4
SMILES
CCOC(=O)C1=C(N(C(=C1Br)C2=CC=CC=C2)COCCO)C3=CC=CC=C3
InChI
InChI=1S/C22H22BrNO4/c1-2-28-22(26)18-19(23)21(17-11-7-4-8-12-17)24(15-27-14-13-25)20(18)16-9-5-3-6-10-16/h3-12,25H,2,13-15H2,1H3
InChIKey
VOGIKHVSKGDRPL-UHFFFAOYSA-N
Compound name
ethyl 4-bromo-1-(2-hydroxyethoxymethyl)-2,5-diphenylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.0732 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.08048 199.2
[M+Na]+ 466.06242 208.4
[M-H]- 442.06592 208.7
[M+NH4]+ 461.10702 212.0
[M+K]+ 482.03636 196.4
[M+H-H2O]+ 426.07046 196.3
[M+HCOO]- 488.07140 217.5
[M+CH3COO]- 502.08705 221.6
[M+Na-2H]- 464.04787 199.2
[M]+ 443.07265 221.7
[M]- 443.07375 221.7
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.