CID 59347154

480436-46-2

Structural Information

Molecular Formula

C₈H₁₄O₂S₃

SMILES

CCCCSC(=S)SC(C)C(=O)O

InChI

InChI=1S/C8H14O2S3/c1-3-4-5-12-8(11)13-6(2)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)

InChIKey

VQUDUXBWOHBISV-UHFFFAOYSA-N

Compound name

2-butylsulfanylcarbothioylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 345
Patents: 238.0156 Da
Monoisotopic Mass: 3.4
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]+	239.02288	150.7
[M+Na]+	261.00482	156.8
[M+NH4]+	256.04942	157.7
[M+K]+	276.97876	148.0
[M-H]-	237.00832	149.1
[M+Na-2H]-	258.99027	149.6
[M]+	238.01505	152.1
[M]-	238.01615	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe