CID 38151

Icr 346

Structural Information

Molecular Formula
C17H17Cl2N3OS
SMILES
COC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCSCCCl
InChI
InChI=1S/C17H17Cl2N3OS/c1-23-15-5-4-13-17(22-15)16(20-7-9-24-8-6-18)12-3-2-11(19)10-14(12)21-13/h2-5,10H,6-9H2,1H3,(H,20,21)
InChIKey
SQTDAIJNTMHSEH-UHFFFAOYSA-N
Compound name
7-chloro-N-[2-(2-chloroethylsulfanyl)ethyl]-2-methoxybenzo[b][1,5]naphthyridin-10-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.04694 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.05422 185.4
[M+Na]+ 404.03616 202.6
[M+NH4]+ 399.08076 194.7
[M+K]+ 420.01010 189.7
[M-H]- 380.03966 189.4
[M+Na-2H]- 402.02161 192.5
[M]+ 381.04639 190.3
[M]- 381.04749 190.3
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.