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 166.6
[M+Na]+ 322.05082 177.1
[M-H]- 298.05432 174.0
[M+NH4]+ 317.09542 184.0
[M+K]+ 338.02476 172.3
[M+H-H2O]+ 282.05886 159.3
[M+HCOO]- 344.05980 186.1
[M+CH3COO]- 358.07545 179.4
[M+Na-2H]- 320.03627 169.6
[M]+ 299.06105 173.3
[M]- 299.06215 173.3
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.