CID 5942689

617695-40-6

Structural Information

Molecular Formula
C27H24Cl2N2O6S
SMILES
CCCCOC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OC)C)C4=CC(=C(C=C4)Cl)Cl)/O
InChI
InChI=1S/C27H24Cl2N2O6S/c1-4-5-12-37-17-9-6-15(7-10-17)22(32)20-21(16-8-11-18(28)19(29)13-16)31(25(34)23(20)33)27-30-14(2)24(38-27)26(35)36-3/h6-11,13,21,32H,4-5,12H2,1-3H3/b22-20+
InChIKey
DQXLORVFCZMWTL-LSDHQDQOSA-N
Compound name
methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.07324 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.08052 232.7
[M+Na]+ 597.06246 241.2
[M-H]- 573.06596 243.0
[M+NH4]+ 592.10706 239.2
[M+K]+ 613.03640 234.7
[M+H-H2O]+ 557.07050 225.8
[M+HCOO]- 619.07144 235.6
[M+CH3COO]- 633.08709 247.1
[M+Na-2H]- 595.04791 221.2
[M]+ 574.07269 243.1
[M]- 574.07379 243.1
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.