CID 40315

52321-54-7

Structural Information

Molecular Formula
C16H13NO2S
SMILES
C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)CCC(=O)O
InChI
InChI=1S/C16H13NO2S/c18-15(19)9-7-11-6-8-14-13(10-11)17-16(20-14)12-4-2-1-3-5-12/h1-6,8,10H,7,9H2,(H,18,19)
InChIKey
NKOLMUVZDOHNNB-UHFFFAOYSA-N
Compound name
3-(2-phenyl-1,3-benzothiazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.0667 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.07398 162.2
[M+Na]+ 306.05592 176.8
[M+NH4]+ 301.10052 171.2
[M+K]+ 322.02986 168.8
[M-H]- 282.05942 166.2
[M+Na-2H]- 304.04137 170.3
[M]+ 283.06615 166.0
[M]- 283.06725 166.0
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.