CID 4153797

2-(4,5-dihydro-1h-pyrrol-2-yl)benzenethiol

Structural Information

Molecular Formula

C₁₀H₁₁NS

SMILES

C1CNC(=C1)C2=CC=CC=C2S

InChI

InChI=1S/C10H11NS/c12-10-6-2-1-4-8(10)9-5-3-7-11-9/h1-2,4-6,11-12H,3,7H2

InChIKey

HMWZARBFLWKQFG-UHFFFAOYSA-N

Compound name

2-(2,3-dihydro-1H-pyrrol-5-yl)benzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 177.06122 Da
Monoisotopic Mass: 2.6
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]+	178.068496	135.9
[M+Na]+	200.050438	144.6
[M-H]-	176.053944	140.5
[M+NH4]+	195.095043	156.7
[M+K]+	216.024378	140.4
[M+H-H2O]+	160.058480	129.9
[M+HCOO]-	222.059421	153.4
[M+CH3COO]-	236.075071	149.3
[M+Na-2H]-	198.035886	138.1
[M]+	177.06067142	134.6
[M]-	177.06176858	134.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe