CID 33055

25554-84-1

Structural Information

Molecular Formula

C₅H₈O₃S₂

SMILES

CCOC(=S)SCC(=O)O

InChI

InChI=1S/C5H8O3S2/c1-2-8-5(9)10-3-4(6)7/h2-3H2,1H3,(H,6,7)

InChIKey

CZLONQRTHUAGMG-UHFFFAOYSA-N

Compound name

2-ethoxycarbothioylsulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 60
Patents: 179.99149 Da
Monoisotopic Mass: 1.6
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]+	180.99877	135.0
[M+Na]+	202.98071	141.6
[M-H]-	178.98421	133.7
[M+NH4]+	198.02531	154.5
[M+K]+	218.95465	138.8
[M+H-H2O]+	162.98875	129.9
[M+HCOO]-	224.98969	144.9
[M+CH3COO]-	239.00534	174.9
[M+Na-2H]-	200.96616	134.0
[M]+	179.99094	138.0
[M]-	179.99204	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe