CID 512936

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

Structural Information

Molecular Formula
C22H22N2O6
SMILES
CCOC(=O)C1=C(N(C(=C1[N+](=O)[O-])C2=CC=CC=C2)COCCO)C3=CC=CC=C3
InChI
InChI=1S/C22H22N2O6/c1-2-30-22(26)18-19(16-9-5-3-6-10-16)23(15-29-14-13-25)20(21(18)24(27)28)17-11-7-4-8-12-17/h3-12,25H,2,13-15H2,1H3
InChIKey
KMDSURYOQANLOC-UHFFFAOYSA-N
Compound name
ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.1478 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.15508 197.7
[M+Na]+ 433.13702 201.9
[M-H]- 409.14052 205.1
[M+NH4]+ 428.18162 206.4
[M+K]+ 449.11096 194.0
[M+H-H2O]+ 393.14506 192.1
[M+HCOO]- 455.14600 219.2
[M+CH3COO]- 469.16165 215.3
[M+Na-2H]- 431.12247 199.2
[M]+ 410.14725 200.3
[M]- 410.14835 200.3
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.