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]+ 289.064126 165.6
[M+Na]+ 311.046068 172.2
[M-H]- 287.049574 171.4
[M+NH4]+ 306.090673 181.4
[M+K]+ 327.020008 168.9
[M+H-H2O]+ 271.054110 157.9
[M+HCOO]- 333.055051 183.5
[M+CH3COO]- 347.070701 199.8
[M+Na-2H]- 309.031516 164.9
[M]+ 288.05630142 168.3
[M]- 288.05739858 168.3
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.