CID 55275626

1267318-95-5

Structural Information

Molecular Formula

C₁₁H₁₆S

SMILES

CCCC1=CC=C(C=C1)CCS

InChI

InChI=1S/C11H16S/c1-2-3-10-4-6-11(7-5-10)8-9-12/h4-7,12H,2-3,8-9H2,1H3

InChIKey

QPPLOTAGMUOYBA-UHFFFAOYSA-N

Compound name

2-(4-propylphenyl)ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 180.09727 Da
Monoisotopic Mass: 3.8
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	137.8
[M+Na]+	203.08649	145.7
[M-H]-	179.08999	141.7
[M+NH4]+	198.13109	159.0
[M+K]+	219.06043	142.4
[M+H-H2O]+	163.09453	132.2
[M+HCOO]-	225.09547	156.5
[M+CH3COO]-	239.11112	182.5
[M+Na-2H]-	201.07194	141.0
[M]+	180.09672	141.1
[M]-	180.09782	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe