CID 40316

52321-65-0

Structural Information

Molecular Formula
C16H13NO2S
SMILES
CC(C1=CC2=C(C=C1)SC(=N2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C16H13NO2S/c1-10(16(18)19)12-7-8-14-13(9-12)17-15(20-14)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)
InChIKey
XCGOOGLJHMKVRE-UHFFFAOYSA-N
Compound name
2-(2-phenyl-1,3-benzothiazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

283.0667 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.07398 161.8
[M+Na]+ 306.05592 176.0
[M+NH4]+ 301.10052 170.6
[M+K]+ 322.02986 168.8
[M-H]- 282.05942 165.6
[M+Na-2H]- 304.04137 169.6
[M]+ 283.06615 165.4
[M]- 283.06725 165.4
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