CID 4980640

875160-27-3

Structural Information

Molecular Formula

C₁₃H₁₃NO₃S

SMILES

CC1=CC=C(C=C1)OCC2=NC(=CS2)CC(=O)O

InChI

InChI=1S/C13H13NO3S/c1-9-2-4-11(5-3-9)17-7-12-14-10(8-18-12)6-13(15)16/h2-5,8H,6-7H2,1H3,(H,15,16)

InChIKey

VVYWQVAACSCOOZ-UHFFFAOYSA-N

Compound name

2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 263.0616 Da
Monoisotopic Mass: 2.3
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]+	264.068876	157.9
[M+Na]+	286.050818	166.4
[M-H]-	262.054324	162.7
[M+NH4]+	281.095423	175.0
[M+K]+	302.024758	162.7
[M+H-H2O]+	246.058860	151.0
[M+HCOO]-	308.059801	175.4
[M+CH3COO]-	322.075451	191.1
[M+Na-2H]-	284.036266	158.0
[M]+	263.06105142	162.2
[M]-	263.06214858	162.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.