CID 512926

2-[(3-cyano-4-nitro-2,5-diphenyl-1h-pyrrol-1-yl)methoxy]ethyl acetate

Structural Information

Molecular Formula
C22H19N3O5
SMILES
CC(=O)OCCOCN1C(=C(C(=C1C2=CC=CC=C2)[N+](=O)[O-])C#N)C3=CC=CC=C3
InChI
InChI=1S/C22H19N3O5/c1-16(26)30-13-12-29-15-24-20(17-8-4-2-5-9-17)19(14-23)22(25(27)28)21(24)18-10-6-3-7-11-18/h2-11H,12-13,15H2,1H3
InChIKey
PZTQLOCBKUCIQV-UHFFFAOYSA-N
Compound name
2-[(3-cyano-4-nitro-2,5-diphenylpyrrol-1-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.13248 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.13976 203.7
[M+Na]+ 428.12170 210.8
[M-H]- 404.12520 209.5
[M+NH4]+ 423.16630 211.6
[M+K]+ 444.09564 201.0
[M+H-H2O]+ 388.12974 190.6
[M+HCOO]- 450.13068 222.1
[M+CH3COO]- 464.14633 225.4
[M+Na-2H]- 426.10715 203.8
[M]+ 405.13193 200.4
[M]- 405.13303 200.4
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.