CID 38157

Icr 363

Structural Information

Molecular Formula
C20H23Cl2N3OS
SMILES
CCCCOC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCSCCCl
InChI
InChI=1S/C20H23Cl2N3OS/c1-2-3-10-26-18-7-6-16-20(25-18)19(23-9-12-27-11-8-21)15-5-4-14(22)13-17(15)24-16/h4-7,13H,2-3,8-12H2,1H3,(H,23,24)
InChIKey
LHYPFMLVUNXBKH-UHFFFAOYSA-N
Compound name
2-butoxy-7-chloro-N-[2-(2-chloroethylsulfanyl)ethyl]benzo[b][1,5]naphthyridin-10-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.0939 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.10118 192.7
[M+Na]+ 446.08312 202.6
[M-H]- 422.08662 194.3
[M+NH4]+ 441.12772 204.6
[M+K]+ 462.05706 194.0
[M+H-H2O]+ 406.09116 184.9
[M+HCOO]- 468.09210 198.4
[M+CH3COO]- 482.10775 201.5
[M+Na-2H]- 444.06857 196.7
[M]+ 423.09335 203.8
[M]- 423.09445 203.8
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.