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 165.6
[M+Na]+ 311.04607 172.2
[M-H]- 287.04957 171.4
[M+NH4]+ 306.09067 181.4
[M+K]+ 327.02001 168.9
[M+H-H2O]+ 271.05411 157.9
[M+HCOO]- 333.05505 183.5
[M+CH3COO]- 347.07070 199.8
[M+Na-2H]- 309.03152 164.9
[M]+ 288.05630 168.3
[M]- 288.05740 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.