CID 854227

862692-04-4

Structural Information

Molecular Formula
C16H13NO3S
SMILES
C1=CC=C(C=C1)OC(=O)CCN2C3=CC=CC=C3SC2=O
InChI
InChI=1S/C16H13NO3S/c18-15(20-12-6-2-1-3-7-12)10-11-17-13-8-4-5-9-14(13)21-16(17)19/h1-9H,10-11H2
InChIKey
SPZQPFPZGFFELI-UHFFFAOYSA-N
Compound name
phenyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.0616 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.06888 165.5
[M+Na]+ 322.05082 180.2
[M+NH4]+ 317.09542 173.9
[M+K]+ 338.02476 172.2
[M-H]- 298.05432 169.3
[M+Na-2H]- 320.03627 173.5
[M]+ 299.06105 169.2
[M]- 299.06215 169.2
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.