CID 512925

Ethyl 1-(2-acetoxyethoxymethyl)-4-nitro-2,5-diphenyl-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C24H24N2O7
SMILES
CCOC(=O)C1=C(N(C(=C1[N+](=O)[O-])C2=CC=CC=C2)COCCOC(=O)C)C3=CC=CC=C3
InChI
InChI=1S/C24H24N2O7/c1-3-32-24(28)20-21(18-10-6-4-7-11-18)25(16-31-14-15-33-17(2)27)22(23(20)26(29)30)19-12-8-5-9-13-19/h4-13H,3,14-16H2,1-2H3
InChIKey
ZTVQFJGSEWLIGH-UHFFFAOYSA-N
Compound name
ethyl 1-(2-acetyloxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.15836 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.16564 209.0
[M+Na]+ 475.14758 212.4
[M-H]- 451.15108 217.3
[M+NH4]+ 470.19218 216.2
[M+K]+ 491.12152 205.6
[M+H-H2O]+ 435.15562 202.7
[M+HCOO]- 497.15656 230.5
[M+CH3COO]- 511.17221 225.0
[M+Na-2H]- 473.13303 208.9
[M]+ 452.15781 213.8
[M]- 452.15891 213.8
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.