CID 155168831

Methyl 4-(acetylsulfanyl)butanoate

Structural Information

Molecular Formula

C₇H₁₂O₃S

SMILES

CC(=O)SCCCC(=O)OC

InChI

InChI=1S/C7H12O3S/c1-6(8)11-5-3-4-7(9)10-2/h3-5H2,1-2H3

InChIKey

IIMIVMUDHJTYNR-UHFFFAOYSA-N

Compound name

methyl 4-acetylsulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 176.05072 Da
Monoisotopic Mass: 0.8
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]+	177.057996	137.4
[M+Na]+	199.039938	144.2
[M-H]-	175.043444	137.8
[M+NH4]+	194.084543	158.1
[M+K]+	215.013878	143.7
[M+H-H2O]+	159.047980	132.3
[M+HCOO]-	221.048921	154.4
[M+CH3COO]-	235.064571	178.5
[M+Na-2H]-	197.025386	138.2
[M]+	176.05017142	142.6
[M]-	176.05126858	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe