CID 20491993

Tert-butyl 3-sulfanylpropanoate

Structural Information

Molecular Formula

C₇H₁₄O₂S

SMILES

CC(C)(C)OC(=O)CCS

InChI

InChI=1S/C7H14O2S/c1-7(2,3)9-6(8)4-5-10/h10H,4-5H2,1-3H3

InChIKey

LZNOWAWVWWPHES-UHFFFAOYSA-N

Compound name

tert-butyl 3-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 162.07146 Da
Monoisotopic Mass: 1.3
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]+	163.078736	135.3
[M+Na]+	185.060678	142.6
[M-H]-	161.064184	136.0
[M+NH4]+	180.105283	157.0
[M+K]+	201.034618	142.3
[M+H-H2O]+	145.068720	130.9
[M+HCOO]-	207.069661	151.5
[M+CH3COO]-	221.085311	176.9
[M+Na-2H]-	183.046126	137.9
[M]+	162.07091142	140.0
[M]-	162.07200858	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe