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 162.8
[M+Na]+ 306.05592 172.8
[M-H]- 282.05942 168.8
[M+NH4]+ 301.10052 180.3
[M+K]+ 322.02986 167.1
[M+H-H2O]+ 266.06396 156.0
[M+HCOO]- 328.06490 180.6
[M+CH3COO]- 342.08055 175.2
[M+Na-2H]- 304.04137 165.5
[M]+ 283.06615 167.2
[M]- 283.06725 167.2
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.