CID 5907288

618074-12-7

Structural Information

Molecular Formula
C22H21FN2O6
SMILES
CC1=C(C=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)CCCOC)C3=CC=C(C=C3)[N+](=O)[O-])/O)F
InChI
InChI=1S/C22H21FN2O6/c1-13-4-5-15(12-17(13)23)20(26)18-19(14-6-8-16(9-7-14)25(29)30)24(10-3-11-31-2)22(28)21(18)27/h4-9,12,19,26H,3,10-11H2,1-2H3/b20-18+
InChIKey
RXYHOGQIMIYOMF-CZIZESTLSA-N
Compound name
(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.13837 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.14565 200.0
[M+Na]+ 451.12759 205.6
[M-H]- 427.13109 206.3
[M+NH4]+ 446.17219 208.5
[M+K]+ 467.10153 196.5
[M+H-H2O]+ 411.13563 194.6
[M+HCOO]- 473.13657 217.9
[M+CH3COO]- 487.15222 220.9
[M+Na-2H]- 449.11304 197.4
[M]+ 428.13782 198.8
[M]- 428.13892 198.8
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.