CID 5933860

617695-34-8

Structural Information

Molecular Formula
C27H25BrN2O6S
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)Br)/O
InChI
InChI=1S/C27H25BrN2O6S/c1-4-5-14-36-19-12-8-17(9-13-19)22(31)20-21(16-6-10-18(28)11-7-16)30(25(33)23(20)32)27-29-15(2)24(37-27)26(34)35-3/h6-13,21,31H,4-5,14H2,1-3H3/b22-20+
InChIKey
GCBNPXKIHMRNKY-LSDHQDQOSA-N
Compound name
methyl 2-[(3E)-2-(4-bromophenyl)-3-[(4-butoxyphenyl)-hydroxymethylidene]-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

584.06165 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.06893 224.9
[M+Na]+ 607.05087 226.4
[M+NH4]+ 602.09547 225.2
[M+K]+ 623.02481 228.4
[M-H]- 583.05437 226.4
[M+Na-2H]- 605.03632 225.3
[M]+ 584.06110 224.5
[M]- 584.06220 224.5
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.