CID 3074645

160518-37-6

Structural Information

Molecular Formula

C₁₆H₂₁ClN₂O₂S

SMILES

CCCCCOC1=C(C=C(C=C1)C(=O)CSC2=NCCN2)Cl

InChI

InChI=1S/C16H21ClN2O2S/c1-2-3-4-9-21-15-6-5-12(10-13(15)17)14(20)11-22-16-18-7-8-19-16/h5-6,10H,2-4,7-9,11H2,1H3,(H,18,19)

InChIKey

BBLDQLGTOVIMOT-UHFFFAOYSA-N

Compound name

1-(3-chloro-4-pentoxyphenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 340.10123 Da
Monoisotopic Mass: 4.0
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]+	341.108506	178.5
[M+Na]+	363.090448	185.5
[M-H]-	339.093954	180.9
[M+NH4]+	358.135053	192.1
[M+K]+	379.064388	179.1
[M+H-H2O]+	323.098490	170.9
[M+HCOO]-	385.099431	187.5
[M+CH3COO]-	399.115081	203.9
[M+Na-2H]-	361.075896	175.6
[M]+	340.10068142	183.3
[M]-	340.10177858	183.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.