CID 6420388

3-mercapto-3-methyl-1-butyl acetate

Structural Information

Molecular Formula

C₇H₁₄O₂S

SMILES

CC(=O)OCCC(C)(C)S

InChI

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

InChIKey

HEZWKNVLHZGPOE-UHFFFAOYSA-N

Compound name

(3-methyl-3-sulfanylbutyl) acetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 4
References: 96
Patents: 162.07146 Da
Monoisotopic Mass: 1.4
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	135.1
[M+Na]+	185.060678	142.4
[M-H]-	161.064184	135.8
[M+NH4]+	180.105283	156.7
[M+K]+	201.034618	142.0
[M+H-H2O]+	145.068720	130.7
[M+HCOO]-	207.069661	151.3
[M+CH3COO]-	221.085311	177.6
[M+Na-2H]-	183.046126	137.7
[M]+	162.07091142	139.9
[M]-	162.07200858	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe