CID 473075

3-benzyl-6-propanoyl-1,3-benzothiazol-2-one

Structural Information

Molecular Formula
C17H15NO2S
SMILES
CCC(=O)C1=CC2=C(C=C1)N(C(=O)S2)CC3=CC=CC=C3
InChI
InChI=1S/C17H15NO2S/c1-2-15(19)13-8-9-14-16(10-13)21-17(20)18(14)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKey
YSNUJMJZZPUQOO-UHFFFAOYSA-N
Compound name
3-benzyl-6-propanoyl-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.08234 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.08962 167.3
[M+Na]+ 320.07156 178.4
[M-H]- 296.07506 174.8
[M+NH4]+ 315.11616 185.1
[M+K]+ 336.04550 172.7
[M+H-H2O]+ 280.07960 160.2
[M+HCOO]- 342.08054 186.2
[M+CH3COO]- 356.09619 180.1
[M+Na-2H]- 318.05701 169.0
[M]+ 297.08179 173.4
[M]- 297.08289 173.4
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.