CID 4962896

3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid

Structural Information

Molecular Formula
C17H15NO2S
SMILES
CC(CC1=NC2=CC=CC=C2S1)(C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C17H15NO2S/c1-17(16(19)20,12-7-3-2-4-8-12)11-15-18-13-9-5-6-10-14(13)21-15/h2-10H,11H2,1H3,(H,19,20)
InChIKey
CQYXWVCTRPQMKH-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.08234 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.08962 168.9
[M+Na]+ 320.07156 177.9
[M-H]- 296.07506 174.6
[M+NH4]+ 315.11616 185.5
[M+K]+ 336.04550 172.5
[M+H-H2O]+ 280.07960 162.3
[M+HCOO]- 342.08054 184.7
[M+CH3COO]- 356.09619 180.5
[M+Na-2H]- 318.05701 172.7
[M]+ 297.08179 172.7
[M]- 297.08289 172.7
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.