CID 5733640

371119-70-9

Structural Information

Molecular Formula
C20H13FN4O5S
SMILES
CC1=NN=C(S1)N2C(/C(=C(/C3=CC=C(C=C3)F)\O)/C(=O)C2=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H13FN4O5S/c1-10-22-23-20(31-10)24-16(11-4-8-14(9-5-11)25(29)30)15(18(27)19(24)28)17(26)12-2-6-13(21)7-3-12/h2-9,16,26H,1H3/b17-15+
InChIKey
IZWWZGYBCUGTFO-BMRADRMJSA-N
Compound name
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.05908 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.06636 200.0
[M+Na]+ 463.04830 207.3
[M-H]- 439.05180 208.5
[M+NH4]+ 458.09290 207.4
[M+K]+ 479.02224 196.9
[M+H-H2O]+ 423.05634 194.9
[M+HCOO]- 485.05728 213.3
[M+CH3COO]- 499.07293 218.0
[M+Na-2H]- 461.03375 196.6
[M]+ 440.05853 198.1
[M]- 440.05963 198.1
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.