CID 5940932

618075-75-5

Structural Information

Molecular Formula
C22H22FN3O5
SMILES
CC1=C(C=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)CCN(C)C)C3=CC(=CC=C3)[N+](=O)[O-])/O)F
InChI
InChI=1S/C22H22FN3O5/c1-13-7-8-15(12-17(13)23)20(27)18-19(14-5-4-6-16(11-14)26(30)31)25(10-9-24(2)3)22(29)21(18)28/h4-8,11-12,19,27H,9-10H2,1-3H3/b20-18+
InChIKey
AKNWYEMEXAKSGY-CZIZESTLSA-N
Compound name
(4E)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.15436 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.16164 199.7
[M+Na]+ 450.14358 204.8
[M-H]- 426.14708 207.3
[M+NH4]+ 445.18818 208.6
[M+K]+ 466.11752 196.4
[M+H-H2O]+ 410.15162 194.1
[M+HCOO]- 472.15256 219.0
[M+CH3COO]- 486.16821 226.9
[M+Na-2H]- 448.12903 196.9
[M]+ 427.15381 197.6
[M]- 427.15491 197.6
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.