CID 38159

Icr 369

Structural Information

Molecular Formula
C21H25Cl2N3OS
SMILES
CCCCOC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCSCCCl
InChI
InChI=1S/C21H25Cl2N3OS/c1-2-3-11-27-19-8-7-17-21(26-19)20(24-10-4-12-28-13-9-22)16-6-5-15(23)14-18(16)25-17/h5-8,14H,2-4,9-13H2,1H3,(H,24,25)
InChIKey
AXQZDJHMTLRROT-UHFFFAOYSA-N
Compound name
2-butoxy-7-chloro-N-[3-(2-chloroethylsulfanyl)propyl]benzo[b][1,5]naphthyridin-10-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.10953 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.11681 196.9
[M+Na]+ 460.09875 206.4
[M-H]- 436.10225 198.4
[M+NH4]+ 455.14335 208.3
[M+K]+ 476.07269 197.5
[M+H-H2O]+ 420.10679 188.9
[M+HCOO]- 482.10773 202.3
[M+CH3COO]- 496.12338 205.3
[M+Na-2H]- 458.08420 200.4
[M]+ 437.10898 208.4
[M]- 437.11008 208.4
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.