CID 512922

2-[(3-nitro-2,5-diphenyl-pyrrol-1-yl)methoxy]ethyl acetate

Structural Information

Molecular Formula
C21H20N2O5
SMILES
CC(=O)OCCOCN1C(=CC(=C1C2=CC=CC=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C21H20N2O5/c1-16(24)28-13-12-27-15-22-19(17-8-4-2-5-9-17)14-20(23(25)26)21(22)18-10-6-3-7-11-18/h2-11,14H,12-13,15H2,1H3
InChIKey
JFNJLVCZEWVEPI-UHFFFAOYSA-N
Compound name
2-[(3-nitro-2,5-diphenylpyrrol-1-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.1372 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.14448 191.2
[M+Na]+ 403.12642 195.8
[M-H]- 379.12992 199.6
[M+NH4]+ 398.17102 201.6
[M+K]+ 419.10036 188.0
[M+H-H2O]+ 363.13446 185.4
[M+HCOO]- 425.13540 214.4
[M+CH3COO]- 439.15105 211.6
[M+Na-2H]- 401.11187 193.7
[M]+ 380.13665 193.5
[M]- 380.13775 193.5
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.