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]+ 351.133926 183.4
[M+Na]+ 373.115868 189.7
[M-H]- 349.119374 192.5
[M+NH4]+ 368.160473 195.5
[M+K]+ 389.089808 181.5
[M+H-H2O]+ 333.123910 178.3
[M+HCOO]- 395.124851 206.8
[M+CH3COO]- 409.140501 207.8
[M+Na-2H]- 371.101316 185.6
[M]+ 350.12610142 184.5
[M]- 350.12719858 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.