CID 4101395

4-(tert-butylthio)-7-chloroquinoline

Structural Information

Molecular Formula

C₁₃H₁₄ClNS

SMILES

CC(C)(C)SC1=C2C=CC(=CC2=NC=C1)Cl

InChI

InChI=1S/C13H14ClNS/c1-13(2,3)16-12-6-7-15-11-8-9(14)4-5-10(11)12/h4-8H,1-3H3

InChIKey

XPMKNZGXTLRNNI-UHFFFAOYSA-N

Compound name

4-tert-butylsulfanyl-7-chloroquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 251.05354 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]+	252.06082	153.4
[M+Na]+	274.04276	163.9
[M-H]-	250.04626	157.1
[M+NH4]+	269.08736	172.6
[M+K]+	290.01670	158.2
[M+H-H2O]+	234.05080	148.0
[M+HCOO]-	296.05174	164.0
[M+CH3COO]-	310.06739	192.9
[M+Na-2H]-	272.02821	158.5
[M]+	251.05299	158.5
[M]-	251.05409	158.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.