CID 61989

4,4'-thiobis-2-butanone

Structural Information

Molecular Formula

C₈H₁₄O₂S

SMILES

CC(=O)CCSCCC(=O)C

InChI

InChI=1S/C8H14O2S/c1-7(9)3-5-11-6-4-8(2)10/h3-6H2,1-2H3

InChIKey

CIBUHUTVSRPCRO-UHFFFAOYSA-N

Compound name

4-(3-oxobutylsulfanyl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 104
Patents: 174.07146 Da
Monoisotopic Mass: 0.2
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]+	175.07874	138.2
[M+Na]+	197.06068	144.6
[M-H]-	173.06418	138.5
[M+NH4]+	192.10528	158.9
[M+K]+	213.03462	143.4
[M+H-H2O]+	157.06872	133.1
[M+HCOO]-	219.06966	154.7
[M+CH3COO]-	233.08531	180.9
[M+Na-2H]-	195.04613	138.5
[M]+	174.07091	142.6
[M]-	174.07201	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe