CID 11309833

98585-81-0

Structural Information

Molecular Formula

C₁₁H₁₂S

SMILES

C1C2CC1(C2)SC3=CC=CC=C3

InChI

InChI=1S/C11H12S/c1-2-4-10(5-3-1)12-11-6-9(7-11)8-11/h1-5,9H,6-8H2

InChIKey

AXGWEHWIGICNLX-UHFFFAOYSA-N

Compound name

1-phenylsulfanylbicyclo[1.1.1]pentane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 176.06598 Da
Monoisotopic Mass: 3.2
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]+	177.07326	135.6
[M+Na]+	199.05520	139.0
[M-H]-	175.05870	140.4
[M+NH4]+	194.09980	140.7
[M+K]+	215.02914	144.1
[M+H-H2O]+	159.06324	119.9
[M+HCOO]-	221.06418	146.0
[M+CH3COO]-	235.07983	208.1
[M+Na-2H]-	197.04065	142.2
[M]+	176.06543	160.9
[M]-	176.06653	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe