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]+ 286.053236 161.7
[M+Na]+ 308.035178 171.8
[M-H]- 284.038684 168.0
[M+NH4]+ 303.079783 178.8
[M+K]+ 324.009118 166.9
[M+H-H2O]+ 268.043220 155.1
[M+HCOO]- 330.044161 179.0
[M+CH3COO]- 344.059811 174.1
[M+Na-2H]- 306.020626 164.0
[M]+ 285.04541142 165.9
[M]- 285.04650858 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.