CID 5900102

618075-15-3

Structural Information

Molecular Formula
C21H19FN2O7
SMILES
COCCN1C(/C(=C(/C2=CC(=C(C=C2)OC)F)\O)/C(=O)C1=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H19FN2O7/c1-30-9-8-23-18(12-4-3-5-14(10-12)24(28)29)17(20(26)21(23)27)19(25)13-6-7-16(31-2)15(22)11-13/h3-7,10-11,18,25H,8-9H2,1-2H3/b19-17+
InChIKey
ZLKAJTLGQGVOBB-HTXNQAPBSA-N
Compound name
(4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.1176 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.12488 197.8
[M+Na]+ 453.10682 203.4
[M-H]- 429.11032 204.2
[M+NH4]+ 448.15142 206.0
[M+K]+ 469.08076 195.3
[M+H-H2O]+ 413.11486 192.3
[M+HCOO]- 475.11580 216.1
[M+CH3COO]- 489.13145 220.2
[M+Na-2H]- 451.09227 196.0
[M]+ 430.11705 197.5
[M]- 430.11815 197.5
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.