CID 3076195

Brn 4753460

Structural Information

Molecular Formula
C13H10N2O3S
SMILES
C1=CC=C(C=C1)C(=O)CC(=O)C(=O)NC2=NC=CS2
InChI
InChI=1S/C13H10N2O3S/c16-10(9-4-2-1-3-5-9)8-11(17)12(18)15-13-14-6-7-19-13/h1-7H,8H2,(H,14,15,18)
InChIKey
JYPLMKAUCGHIJR-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-phenyl-N-(1,3-thiazol-2-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.0412 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.04848 161.5
[M+Na]+ 297.03042 167.7
[M-H]- 273.03392 167.1
[M+NH4]+ 292.07502 177.5
[M+K]+ 313.00436 164.6
[M+H-H2O]+ 257.03846 153.8
[M+HCOO]- 319.03940 179.8
[M+CH3COO]- 333.05505 195.7
[M+Na-2H]- 295.01587 161.9
[M]+ 274.04065 163.4
[M]- 274.04175 163.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.