CID 6304890

477332-99-3

Structural Information

Molecular Formula
C20H13ClN4O5S
SMILES
CC1=NN=C(S1)N2C(/C(=C(/C3=CC=C(C=C3)Cl)\O)/C(=O)C2=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H13ClN4O5S/c1-10-22-23-20(31-10)24-16(12-3-2-4-14(9-12)25(29)30)15(18(27)19(24)28)17(26)11-5-7-13(21)8-6-11/h2-9,16,26H,1H3/b17-15+
InChIKey
GLLLXRLGEQBLPY-BMRADRMJSA-N
Compound name
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.0295 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.03678 200.2
[M+Na]+ 479.01872 213.8
[M+NH4]+ 474.06332 205.1
[M+K]+ 494.99266 212.4
[M-H]- 455.02222 205.2
[M+Na-2H]- 477.00417 206.1
[M]+ 456.02895 203.9
[M]- 456.03005 203.9
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.