CID 5791822

618074-79-6

Structural Information

Molecular Formula
C22H22FN3O6
SMILES
CN(C)CCN1C(/C(=C(/C2=CC(=C(C=C2)OC)F)\O)/C(=O)C1=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C22H22FN3O6/c1-24(2)10-11-25-19(13-4-7-15(8-5-13)26(30)31)18(21(28)22(25)29)20(27)14-6-9-17(32-3)16(23)12-14/h4-9,12,19,27H,10-11H2,1-3H3/b20-18+
InChIKey
FIFMZSVJBLRFQG-CZIZESTLSA-N
Compound name
(4E)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.14926 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.15654 202.2
[M+Na]+ 466.13848 206.9
[M-H]- 442.14198 209.8
[M+NH4]+ 461.18308 210.3
[M+K]+ 482.11242 199.3
[M+H-H2O]+ 426.14652 196.4
[M+HCOO]- 488.14746 221.6
[M+CH3COO]- 502.16311 229.2
[M+Na-2H]- 464.12393 199.8
[M]+ 443.14871 201.4
[M]- 443.14981 201.4
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.