CID 5917704

617697-27-5

Structural Information

Molecular Formula
C26H20ClFN2O5S
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)Cl)/O)F
InChI
InChI=1S/C26H20ClFN2O5S/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
FNNHLFUHKIKWTP-XUTLUUPISA-N
Compound name
prop-2-enyl 2-[(3E)-2-(4-chlorophenyl)-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

526.07654 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.08382 223.4
[M+Na]+ 549.06576 233.1
[M-H]- 525.06926 233.1
[M+NH4]+ 544.11036 231.3
[M+K]+ 565.03970 225.2
[M+H-H2O]+ 509.07380 215.5
[M+HCOO]- 571.07474 230.5
[M+CH3COO]- 585.09039 240.8
[M+Na-2H]- 547.05121 211.7
[M]+ 526.07599 229.4
[M]- 526.07709 229.4
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.