CID 491835

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

Structural Information

Molecular Formula
C21H20N2O5
SMILES
CCOC(=O)C1=C(N(C(=C1)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC(=CC=C3)OC)C
InChI
InChI=1S/C21H20N2O5/c1-4-28-21(24)19-13-20(15-7-5-9-17(11-15)23(25)26)22(14(19)2)16-8-6-10-18(12-16)27-3/h5-13H,4H2,1-3H3
InChIKey
BWSVATOPWCSEEW-UHFFFAOYSA-N
Compound name
ethyl 1-(3-methoxyphenyl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.1372 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.14448 190.8
[M+Na]+ 403.12642 197.2
[M-H]- 379.12992 200.1
[M+NH4]+ 398.17102 201.9
[M+K]+ 419.10036 189.6
[M+H-H2O]+ 363.13446 185.6
[M+HCOO]- 425.13540 214.0
[M+CH3COO]- 439.15105 214.0
[M+Na-2H]- 401.11187 192.2
[M]+ 380.13665 194.0
[M]- 380.13775 194.0
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.