CID 248694

4-((4-chlorobenzyl)thio)cinnoline

Structural Information

Molecular Formula

C₁₅H₁₁ClN₂S

SMILES

C1=CC=C2C(=C1)C(=CN=N2)SCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C15H11ClN2S/c16-12-7-5-11(6-8-12)10-19-15-9-17-18-14-4-2-1-3-13(14)15/h1-9H,10H2

InChIKey

FSGKLUMXHXGGCK-UHFFFAOYSA-N

Compound name

4-[(4-chlorophenyl)methylsulfanyl]cinnoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 286.03314 Da
Monoisotopic Mass: 4.4
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]+	287.040416	159.3
[M+Na]+	309.022358	170.1
[M-H]-	285.025864	164.3
[M+NH4]+	304.066963	175.0
[M+K]+	324.996298	162.6
[M+H-H2O]+	269.030400	151.3
[M+HCOO]-	331.031341	171.0
[M+CH3COO]-	345.046991	171.1
[M+Na-2H]-	307.007806	165.3
[M]+	286.03259142	163.5
[M]-	286.03368858	163.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.