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]+ 300.068876 166.6
[M+Na]+ 322.050818 177.1
[M-H]- 298.054324 174.0
[M+NH4]+ 317.095423 184.0
[M+K]+ 338.024758 172.3
[M+H-H2O]+ 282.058860 159.3
[M+HCOO]- 344.059801 186.1
[M+CH3COO]- 358.075451 179.4
[M+Na-2H]- 320.036266 169.6
[M]+ 299.06105142 173.3
[M]- 299.06214858 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.