CID 118856355

Butyl isobutyl sulfide

Structural Information

Molecular Formula

C₁₆H₃₄S

SMILES

CCCCC(C(C)C)SC(CCCC)C(C)C

InChI

InChI=1S/C16H34S/c1-7-9-11-15(13(3)4)17-16(14(5)6)12-10-8-2/h13-16H,7-12H2,1-6H3

InChIKey

XYMLCAUZNIMTNH-UHFFFAOYSA-N

Compound name

2-methyl-3-(2-methylheptan-3-ylsulfanyl)heptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 258.23813 Da
Monoisotopic Mass: 7.3
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]+	259.245406	169.7
[M+Na]+	281.227348	171.8
[M-H]-	257.230854	168.7
[M+NH4]+	276.271953	187.3
[M+K]+	297.201288	169.9
[M+H-H2O]+	241.235390	163.6
[M+HCOO]-	303.236331	180.6
[M+CH3COO]-	317.251981	204.5
[M+Na-2H]-	279.212796	163.6
[M]+	258.23758142	174.3
[M]-	258.23867858	174.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe