CID 512921

Ethyl 1-(2-acetoxyethoxymethyl)-2-methyl-4-nitro-5-phenyl-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C19H22N2O7
SMILES
CCOC(=O)C1=C(N(C(=C1[N+](=O)[O-])C2=CC=CC=C2)COCCOC(=O)C)C
InChI
InChI=1S/C19H22N2O7/c1-4-27-19(23)16-13(2)20(12-26-10-11-28-14(3)22)17(18(16)21(24)25)15-8-6-5-7-9-15/h5-9H,4,10-12H2,1-3H3
InChIKey
DFWXILLZUGDYLZ-UHFFFAOYSA-N
Compound name
ethyl 1-(2-acetyloxyethoxymethyl)-2-methyl-4-nitro-5-phenylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.1427 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.14998 191.3
[M+Na]+ 413.13192 196.5
[M-H]- 389.13542 197.0
[M+NH4]+ 408.17652 202.1
[M+K]+ 429.10586 190.9
[M+H-H2O]+ 373.13996 187.1
[M+HCOO]- 435.14090 213.6
[M+CH3COO]- 449.15655 214.2
[M+Na-2H]- 411.11737 191.8
[M]+ 390.14215 197.4
[M]- 390.14325 197.4
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.