CID 217572

Icr 353

Structural Information

Molecular Formula
C14H17ClN2OS
SMILES
COC1=CC2=C(C=CN=C2C=C1)NCCSCCCl
InChI
InChI=1S/C14H17ClN2OS/c1-18-11-2-3-13-12(10-11)14(4-6-16-13)17-7-9-19-8-5-15/h2-4,6,10H,5,7-9H2,1H3,(H,16,17)
InChIKey
MAIICRSVDBUHHA-UHFFFAOYSA-N
Compound name
N-[2-(2-chloroethylsulfanyl)ethyl]-6-methoxyquinolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.075 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08228 164.9
[M+Na]+ 319.06422 178.8
[M+NH4]+ 314.10882 174.2
[M+K]+ 335.03816 167.6
[M-H]- 295.06772 168.5
[M+Na-2H]- 317.04967 171.6
[M]+ 296.07445 168.7
[M]- 296.07555 168.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.