CID 39508

Brn 1005503

Structural Information

Molecular Formula
C17H15NO2S
SMILES
CCOC(=O)CC1=CC2=C(C=C1)SC(=N2)C3=CC=CC=C3
InChI
InChI=1S/C17H15NO2S/c1-2-20-16(19)11-12-8-9-15-14(10-12)18-17(21-15)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
InChIKey
KDOPUKOTJDLFQA-UHFFFAOYSA-N
Compound name
ethyl 2-(2-phenyl-1,3-benzothiazol-5-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

297.08234 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.08962 166.6
[M+Na]+ 320.07156 181.6
[M+NH4]+ 315.11616 175.8
[M+K]+ 336.04550 173.0
[M-H]- 296.07506 171.1
[M+Na-2H]- 318.05701 175.0
[M]+ 297.08179 170.7
[M]- 297.08289 170.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.