CID 217486

Icr 349

Structural Information

Molecular Formula
C20H23Cl3N4O
SMILES
COC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCN(CCCl)CCCl
InChI
InChI=1S/C20H23Cl3N4O/c1-28-18-6-5-16-20(26-18)19(15-4-3-14(23)13-17(15)25-16)24-9-2-10-27(11-7-21)12-8-22/h3-6,13H,2,7-12H2,1H3,(H,24,25)
InChIKey
CPEOHEUMFUADLY-UHFFFAOYSA-N
Compound name
N',N'-bis(2-chloroethyl)-N-(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.09375 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.10103 198.4
[M+Na]+ 463.08297 207.4
[M-H]- 439.08647 199.8
[M+NH4]+ 458.12757 209.2
[M+K]+ 479.05691 200.1
[M+H-H2O]+ 423.09101 189.6
[M+HCOO]- 485.09195 205.0
[M+CH3COO]- 499.10760 235.2
[M+Na-2H]- 461.06842 203.0
[M]+ 440.09320 208.3
[M]- 440.09430 208.3
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.