CID 57051626

4,4-dimethylpentane-1-thiol

Structural Information

Molecular Formula

C₇H₁₆S

SMILES

CC(C)(C)CCCS

InChI

InChI=1S/C7H16S/c1-7(2,3)5-4-6-8/h8H,4-6H2,1-3H3

InChIKey

SPTABJXJCBLVRG-UHFFFAOYSA-N

Compound name

4,4-dimethylpentane-1-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 132.09727 Da
Monoisotopic Mass: 3.0
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]+	133.10455	129.1
[M+Na]+	155.08649	136.5
[M-H]-	131.08999	129.9
[M+NH4]+	150.13109	152.2
[M+K]+	171.06043	135.6
[M+H-H2O]+	115.09453	125.0
[M+HCOO]-	177.09547	145.7
[M+CH3COO]-	191.11112	174.0
[M+Na-2H]-	153.07194	132.6
[M]+	132.09672	132.3
[M]-	132.09782	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe