CID 2106598

446830-00-8

Structural Information

Molecular Formula

C₈H₁₁NO₃S

SMILES

CC1=C(C(=NO1)C)CSCC(=O)O

InChI

InChI=1S/C8H11NO3S/c1-5-7(6(2)12-9-5)3-13-4-8(10)11/h3-4H2,1-2H3,(H,10,11)

InChIKey

UFJHCGXCDQLCMZ-UHFFFAOYSA-N

Compound name

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 23
Patents: 201.04596 Da
Monoisotopic Mass: 1.2
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]+	202.05324	143.9
[M+Na]+	224.03518	154.0
[M+NH4]+	219.07978	150.8
[M+K]+	240.00912	149.8
[M-H]-	200.03868	144.6
[M+Na-2H]-	222.02063	145.9
[M]+	201.04541	145.7
[M]-	201.04651	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe