CID 5866814

617697-31-1

Structural Information

Molecular Formula
C26H20BrFN2O5S
SMILES
CC1=C(C=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC=C)C)C4=CC=C(C=C4)Br)/O)F
InChI
InChI=1S/C26H20BrFN2O5S/c1-4-11-35-25(34)23-14(3)29-26(36-23)30-20(15-7-9-17(27)10-8-15)19(22(32)24(30)33)21(31)16-6-5-13(2)18(28)12-16/h4-10,12,20,31H,1,11H2,2-3H3/b21-19+
InChIKey
WGTZDSJTXZVFPA-XUTLUUPISA-N
Compound name
prop-2-enyl 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

570.026 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.03328 219.9
[M+Na]+ 593.01522 231.3
[M-H]- 569.01872 231.6
[M+NH4]+ 588.05982 229.4
[M+K]+ 608.98916 217.8
[M+H-H2O]+ 553.02326 218.4
[M+HCOO]- 615.02420 229.8
[M+CH3COO]- 629.03985 243.3
[M+Na-2H]- 591.00067 210.9
[M]+ 570.02545 241.7
[M]- 570.02655 241.7
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.