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: 9
Patents: 283.0667 Da
Monoisotopic Mass: 4.3
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	163.0
[M+Na]+	306.055918	172.6
[M-H]-	282.059424	169.1
[M+NH4]+	301.100523	180.3
[M+K]+	322.029858	167.5
[M+H-H2O]+	266.063960	156.4
[M+HCOO]-	328.064901	179.7
[M+CH3COO]-	342.080551	175.2
[M+Na-2H]-	304.041366	164.7
[M]+	283.06615142	166.8
[M]-	283.06724858	166.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe