CID 138968

4-tert-butylphenyl methyl sulfide

Structural Information

Molecular Formula

C₁₁H₁₆S

SMILES

CC(C)(C)C1=CC=C(C=C1)SC

InChI

InChI=1S/C11H16S/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5-8H,1-4H3

InChIKey

JNMLIYFMOVEXEV-UHFFFAOYSA-N

Compound name

1-tert-butyl-4-methylsulfanylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 289
Patents: 180.09727 Da
Monoisotopic Mass: 4.2
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]+	181.10455	138.5
[M+Na]+	203.08649	146.9
[M-H]-	179.08999	142.8
[M+NH4]+	198.13109	159.9
[M+K]+	219.06043	144.1
[M+H-H2O]+	163.09453	133.5
[M+HCOO]-	225.09547	155.7
[M+CH3COO]-	239.11112	182.2
[M+Na-2H]-	201.07194	142.3
[M]+	180.09672	141.3
[M]-	180.09782	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe