CID 525370

Tert-butyl isopropyl sulfide

Structural Information

Molecular Formula

C₇H₁₆S

SMILES

CC(C)SC(C)(C)C

InChI

InChI=1S/C7H16S/c1-6(2)8-7(3,4)5/h6H,1-5H3

InChIKey

OBGJHUWOEJFPJS-UHFFFAOYSA-N

Compound name

2-methyl-2-propan-2-ylsulfanylpropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 157
Patents: 132.09727 Da
Monoisotopic Mass: 2.7
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]+	133.10455	128.9
[M+Na]+	155.08649	136.0
[M-H]-	131.08999	129.7
[M+NH4]+	150.13109	151.9
[M+K]+	171.06043	135.5
[M+H-H2O]+	115.09453	124.9
[M+HCOO]-	177.09547	144.4
[M+CH3COO]-	191.11112	174.8
[M+Na-2H]-	153.07194	131.3
[M]+	132.09672	131.5
[M]-	132.09782	131.5

Literature stripe

literature stripe

Patent stripe

patents stripe