CID 137188

Isobutyl propyl sulfide

Structural Information

Molecular Formula

C₇H₁₆S

SMILES

CCCSCC(C)C

InChI

InChI=1S/C7H16S/c1-4-5-8-6-7(2)3/h7H,4-6H2,1-3H3

InChIKey

YZCUJPLKGSDCFP-UHFFFAOYSA-N

Compound name

2-methyl-1-propylsulfanylpropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 169
Patents: 132.09727 Da
Monoisotopic Mass: 3.1
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	128.8
[M+Na]+	155.08649	135.5
[M-H]-	131.08999	129.3
[M+NH4]+	150.13109	151.7
[M+K]+	171.06043	134.6
[M+H-H2O]+	115.09453	124.2
[M+HCOO]-	177.09547	145.8
[M+CH3COO]-	191.11112	175.2
[M+Na-2H]-	153.07194	130.6
[M]+	132.09672	132.0
[M]-	132.09782	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe