CID 37534

2-phenyl-5-benzothiazoleacetic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

7
References

14
Patents

269.05106 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.058336 158.3
[M+Na]+ 292.040278 168.8
[M-H]- 268.043784 164.5
[M+NH4]+ 287.084883 176.4
[M+K]+ 308.014218 163.3
[M+H-H2O]+ 252.048320 151.7
[M+HCOO]- 314.049261 176.4
[M+CH3COO]- 328.064911 171.1
[M+Na-2H]- 290.025726 161.6
[M]+ 269.05051142 162.4
[M]- 269.05160858 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

literature stripe

Patent stripe

patents stripe