CID 40314

52321-51-4

Structural Information

Molecular Formula
C16H15NO2S
SMILES
CN1C(SC2=C1C=C(C=C2)CC(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C16H15NO2S/c1-17-13-9-11(10-15(18)19)7-8-14(13)20-16(17)12-5-3-2-4-6-12/h2-9,16H,10H2,1H3,(H,18,19)
InChIKey
OCGNHCSQAXMFEA-UHFFFAOYSA-N
Compound name
2-(3-methyl-2-phenyl-2H-1,3-benzothiazol-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.08234 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08962 163.9
[M+Na]+ 308.07156 177.1
[M+NH4]+ 303.11616 172.8
[M+K]+ 324.04550 169.7
[M-H]- 284.07506 167.6
[M+Na-2H]- 306.05701 170.1
[M]+ 285.08179 167.3
[M]- 285.08289 167.3
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.