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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	284.073976	162.8
[M+Na]+	306.055918	172.8
[M-H]-	282.059424	168.8
[M+NH4]+	301.100523	180.3
[M+K]+	322.029858	167.1
[M+H-H2O]+	266.063960	156.0
[M+HCOO]-	328.064901	180.6
[M+CH3COO]-	342.080551	175.2
[M+Na-2H]-	304.041366	165.5
[M]+	283.06615142	167.2
[M]-	283.06724858	167.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.