CID 53214357

2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)-2-phenylacetic acid

Structural Information

Molecular Formula
C15H11NO3S
SMILES
C1=CC=C(C=C1)C(C(=O)O)N2C(=O)C3=CC=CC=C3S2
InChI
InChI=1S/C15H11NO3S/c17-14-11-8-4-5-9-12(11)20-16(14)13(15(18)19)10-6-2-1-3-7-10/h1-9,13H,(H,18,19)
InChIKey
RLULBIWQZOAADG-UHFFFAOYSA-N
Compound name
2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.04596 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.05324 161.7
[M+Na]+ 308.03518 171.8
[M-H]- 284.03868 168.0
[M+NH4]+ 303.07978 178.8
[M+K]+ 324.00912 166.9
[M+H-H2O]+ 268.04322 155.1
[M+HCOO]- 330.04416 179.0
[M+CH3COO]- 344.05981 174.1
[M+Na-2H]- 306.02063 164.0
[M]+ 285.04541 165.9
[M]- 285.04651 165.9
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.