CID 491831

Ethyl 5-(3-bromophenyl)-1-(3-methoxyphenyl)-2-methyl-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C21H20BrNO3
SMILES
CCOC(=O)C1=C(N(C(=C1)C2=CC(=CC=C2)Br)C3=CC(=CC=C3)OC)C
InChI
InChI=1S/C21H20BrNO3/c1-4-26-21(24)19-13-20(15-7-5-8-16(22)11-15)23(14(19)2)17-9-6-10-18(12-17)25-3/h5-13H,4H2,1-3H3
InChIKey
QGSXNPNTSBMPFS-UHFFFAOYSA-N
Compound name
ethyl 5-(3-bromophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.06265 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.06993 191.5
[M+Na]+ 436.05187 202.8
[M-H]- 412.05537 202.9
[M+NH4]+ 431.09647 206.6
[M+K]+ 452.02581 191.2
[M+H-H2O]+ 396.05991 189.1
[M+HCOO]- 458.06085 211.5
[M+CH3COO]- 472.07650 220.3
[M+Na-2H]- 434.03732 191.7
[M]+ 413.06210 214.6
[M]- 413.06320 214.6
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

No patent data available for this compound.