CID 3076197

Brn 4755772

Structural Information

Molecular Formula
C13H9ClN2O3S
SMILES
C1=CC(=CC=C1C(=O)CC(=O)C(=O)NC2=NC=CS2)Cl
InChI
InChI=1S/C13H9ClN2O3S/c14-9-3-1-8(2-4-9)10(17)7-11(18)12(19)16-13-15-5-6-20-13/h1-6H,7H2,(H,15,16,19)
InChIKey
QHYDAVOALMONPW-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-2,4-dioxo-N-(1,3-thiazol-2-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.00223 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.00951 167.0
[M+Na]+ 330.99145 174.7
[M-H]- 306.99495 173.0
[M+NH4]+ 326.03605 182.9
[M+K]+ 346.96539 170.0
[M+H-H2O]+ 290.99949 160.3
[M+HCOO]- 353.00043 180.7
[M+CH3COO]- 367.01608 200.5
[M+Na-2H]- 328.97690 166.4
[M]+ 308.00168 171.4
[M]- 308.00278 171.4
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.