CID 360994

Nsc623726

Structural Information

Molecular Formula
C18H16N2O2S
SMILES
CC1=C(C(=CC=C1)C)NC(=O)C(=O)CC2=NC3=CC=CC=C3S2
InChI
InChI=1S/C18H16N2O2S/c1-11-6-5-7-12(2)17(11)20-18(22)14(21)10-16-19-13-8-3-4-9-15(13)23-16/h3-9H,10H2,1-2H3,(H,20,22)
InChIKey
KEMSPLZRXSXMQA-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)-2-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.09326 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.10054 175.2
[M+Na]+ 347.08248 184.5
[M-H]- 323.08598 182.6
[M+NH4]+ 342.12708 191.4
[M+K]+ 363.05642 179.1
[M+H-H2O]+ 307.09052 167.7
[M+HCOO]- 369.09146 193.8
[M+CH3COO]- 383.10711 209.4
[M+Na-2H]- 345.06793 176.3
[M]+ 324.09271 180.4
[M]- 324.09381 180.4
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.