CID 88926

3-butyl-2-thioxothiazolidin-4-one

Structural Information

Molecular Formula

C₇H₁₁NOS₂

SMILES

CCCCN1C(=O)CSC1=S

InChI

InChI=1S/C7H11NOS2/c1-2-3-4-8-6(9)5-11-7(8)10/h2-5H2,1H3

InChIKey

UTUUGODMVOQPEQ-UHFFFAOYSA-N

Compound name

3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 62
Patents: 189.02821 Da
Monoisotopic Mass: 2.1
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]+	190.03549	138.2
[M+Na]+	212.01743	147.2
[M-H]-	188.02093	140.5
[M+NH4]+	207.06203	159.4
[M+K]+	227.99137	143.6
[M+H-H2O]+	172.02547	133.0
[M+HCOO]-	234.02641	149.5
[M+CH3COO]-	248.04206	180.1
[M+Na-2H]-	210.00288	135.8
[M]+	189.02766	139.8
[M]-	189.02876	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe