CID 491832

Ethyl 2-methyl-5-(3-nitrophenyl)-1-phenyl-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C20H18N2O4
SMILES
CCOC(=O)C1=C(N(C(=C1)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CC=C3)C
InChI
InChI=1S/C20H18N2O4/c1-3-26-20(23)18-13-19(15-8-7-11-17(12-15)22(24)25)21(14(18)2)16-9-5-4-6-10-16/h4-13H,3H2,1-2H3
InChIKey
JAYAVUBXCBPBSV-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-5-(3-nitrophenyl)-1-phenylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.12665 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13393 183.4
[M+Na]+ 373.11587 189.7
[M-H]- 349.11937 192.5
[M+NH4]+ 368.16047 195.5
[M+K]+ 389.08981 181.5
[M+H-H2O]+ 333.12391 178.3
[M+HCOO]- 395.12485 206.8
[M+CH3COO]- 409.14050 207.8
[M+Na-2H]- 371.10132 185.6
[M]+ 350.12610 184.5
[M]- 350.12720 184.5
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.