CID 3076198

Brn 4754509

Structural Information

Molecular Formula
C14H12N2O3S
SMILES
CC1=CC=C(C=C1)C(=O)CC(=O)C(=O)NC2=NC=CS2
InChI
InChI=1S/C14H12N2O3S/c1-9-2-4-10(5-3-9)11(17)8-12(18)13(19)16-14-15-6-7-20-14/h2-7H,8H2,1H3,(H,15,16,19)
InChIKey
MHRKRQIXQBVWLS-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)-2,4-dioxo-N-(1,3-thiazol-2-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.05685 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06413 164.7
[M+Na]+ 311.04607 174.4
[M+NH4]+ 306.09067 171.0
[M+K]+ 327.02001 169.6
[M-H]- 287.04957 166.6
[M+Na-2H]- 309.03152 170.2
[M]+ 288.05630 166.7
[M]- 288.05740 166.7
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.