CID 5774186

477333-51-0

Structural Information

Molecular Formula
C25H16Cl2N2O4S
SMILES
COC1=CC2=C(C=C1)N=C(S2)N3C(/C(=C(/C4=CC=C(C=C4)Cl)\O)/C(=O)C3=O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C25H16Cl2N2O4S/c1-33-17-10-11-18-19(12-17)34-25(28-18)29-21(13-2-6-15(26)7-3-13)20(23(31)24(29)32)22(30)14-4-8-16(27)9-5-14/h2-12,21,30H,1H3/b22-20+
InChIKey
FRDDIIDBWNCYQT-LSDHQDQOSA-N
Compound name
(4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.02078 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.02806 219.5
[M+Na]+ 533.01000 231.5
[M-H]- 509.01350 231.0
[M+NH4]+ 528.05460 229.6
[M+K]+ 548.98394 223.4
[M+H-H2O]+ 493.01804 212.3
[M+HCOO]- 555.01898 224.5
[M+CH3COO]- 569.03463 228.4
[M+Na-2H]- 530.99545 212.7
[M]+ 510.02023 227.9
[M]- 510.02133 227.9
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.