CID 3076196

Brn 4755773

Structural Information

Molecular Formula
C13H9BrN2O3S
SMILES
C1=CC(=CC=C1C(=O)CC(=O)C(=O)NC2=NC=CS2)Br
InChI
InChI=1S/C13H9BrN2O3S/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
UAMAFWYDIAYRFR-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-2,4-dioxo-N-(1,3-thiazol-2-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.95172 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.95900 159.2
[M+Na]+ 374.94094 160.0
[M+NH4]+ 369.98554 162.2
[M+K]+ 390.91488 161.7
[M-H]- 350.94444 159.5
[M+Na-2H]- 372.92639 162.2
[M]+ 351.95117 158.3
[M]- 351.95227 158.3
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.