CID 6294323

617698-03-0

Structural Information

Molecular Formula
C24H18BrFN2O5S
SMILES
CC1=C(C=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)F
InChI
InChI=1S/C24H18BrFN2O5S/c1-11-4-5-14(10-16(11)26)19(29)17-18(13-6-8-15(25)9-7-13)28(22(31)20(17)30)24-27-12(2)21(34-24)23(32)33-3/h4-10,18,29H,1-3H3/b19-17+
InChIKey
ZFVPXXWDWXDNIX-HTXNQAPBSA-N
Compound name
methyl 2-[(3E)-2-(4-bromophenyl)-3-[(3-fluoro-4-methylphenyl)-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

544.0104 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.01768 217.7
[M+Na]+ 566.99962 219.4
[M+NH4]+ 562.04422 218.1
[M+K]+ 582.97356 221.5
[M-H]- 543.00312 218.3
[M+Na-2H]- 564.98507 217.8
[M]+ 544.00985 217.0
[M]- 544.01095 217.0
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.