CID 37535

2-phenyl-6-benzothiazoleacetic acid

Structural Information

Molecular Formula
C15H11NO2S
SMILES
C1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)CC(=O)O
InChI
InChI=1S/C15H11NO2S/c17-14(18)9-10-6-7-12-13(8-10)19-15(16-12)11-4-2-1-3-5-11/h1-8H,9H2,(H,17,18)
InChIKey
DGIRRQAONAAJCV-UHFFFAOYSA-N
Compound name
2-(2-phenyl-1,3-benzothiazol-6-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

269.05106 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.05834 158.3
[M+Na]+ 292.04028 168.8
[M-H]- 268.04378 164.5
[M+NH4]+ 287.08488 176.4
[M+K]+ 308.01422 163.3
[M+H-H2O]+ 252.04832 151.7
[M+HCOO]- 314.04926 176.4
[M+CH3COO]- 328.06491 171.1
[M+Na-2H]- 290.02573 161.6
[M]+ 269.05051 162.4
[M]- 269.05161 162.4
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

patents stripe