CID 57258558

Tert-butyl 4-sulfanylbutanoate

Structural Information

Molecular Formula

C₈H₁₆O₂S

SMILES

CC(C)(C)OC(=O)CCCS

InChI

InChI=1S/C8H16O2S/c1-8(2,3)10-7(9)5-4-6-11/h11H,4-6H2,1-3H3

InChIKey

BERHURMHRKPONF-UHFFFAOYSA-N

Compound name

tert-butyl 4-sulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 176.0871 Da
Monoisotopic Mass: 1.7
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]+	177.094376	139.8
[M+Na]+	199.076318	146.8
[M-H]-	175.079824	140.4
[M+NH4]+	194.120923	161.0
[M+K]+	215.050258	146.1
[M+H-H2O]+	159.084360	135.3
[M+HCOO]-	221.085301	155.7
[M+CH3COO]-	235.100951	179.9
[M+Na-2H]-	197.061766	141.9
[M]+	176.08655142	144.9
[M]-	176.08764858	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe