CID 7131480

446829-98-7

Structural Information

Molecular Formula

C₇H₉NO₂S₂

SMILES

CC1=NC(=CS1)CSCC(=O)O

InChI

InChI=1S/C7H9NO2S2/c1-5-8-6(3-12-5)2-11-4-7(9)10/h3H,2,4H2,1H3,(H,9,10)

InChIKey

JIKOHTMQEPJNFC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 203.00748 Da
Monoisotopic Mass: 1.4
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]+	204.01476	142.6
[M+Na]+	225.99670	151.8
[M+NH4]+	221.04130	150.5
[M+K]+	241.97064	144.9
[M-H]-	202.00020	142.7
[M+Na-2H]-	223.98215	145.0
[M]+	203.00693	144.6
[M]-	203.00803	144.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.