CID 5940841

618074-14-9

Structural Information

Molecular Formula
C21H19FN2O6
SMILES
CC1=C(C=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)CCOC)C3=CC=C(C=C3)[N+](=O)[O-])/O)F
InChI
InChI=1S/C21H19FN2O6/c1-12-3-4-14(11-16(12)22)19(25)17-18(13-5-7-15(8-6-13)24(28)29)23(9-10-30-2)21(27)20(17)26/h3-8,11,18,25H,9-10H2,1-2H3/b19-17+
InChIKey
YSQDRKORMAXQRO-HTXNQAPBSA-N
Compound name
(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.1227 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.12998 195.3
[M+Na]+ 437.11192 201.4
[M-H]- 413.11542 201.8
[M+NH4]+ 432.15652 204.4
[M+K]+ 453.08586 192.4
[M+H-H2O]+ 397.11996 190.1
[M+HCOO]- 459.12090 213.6
[M+CH3COO]- 473.13655 218.0
[M+Na-2H]- 435.09737 193.2
[M]+ 414.12215 193.8
[M]- 414.12325 193.8
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.