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 163.0
[M+Na]+ 306.05592 172.6
[M-H]- 282.05942 169.1
[M+NH4]+ 301.10052 180.3
[M+K]+ 322.02986 167.5
[M+H-H2O]+ 266.06396 156.4
[M+HCOO]- 328.06490 179.7
[M+CH3COO]- 342.08055 175.2
[M+Na-2H]- 304.04137 164.7
[M]+ 283.06615 166.8
[M]- 283.06725 166.8
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