CID 217514

Icr 425

Structural Information

Molecular Formula
C24H26Cl2N4O
SMILES
COC1=CC2=C(C=CN=C2)C3=NC4=CC=CC=C4C(=C13)NCCCN(CCCl)CCCl
InChI
InChI=1S/C24H26Cl2N4O/c1-31-21-15-17-16-27-11-7-18(17)24-22(21)23(19-5-2-3-6-20(19)29-24)28-10-4-12-30(13-8-25)14-9-26/h2-3,5-7,11,15-16H,4,8-10,12-14H2,1H3,(H,28,29)
InChIKey
ILAJPXSEHPUOBA-UHFFFAOYSA-N
Compound name
N',N'-bis(2-chloroethyl)-N-(6-methoxybenzo[b][1,8]phenanthrolin-7-yl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.14838 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.15566 206.3
[M+Na]+ 479.13760 214.8
[M-H]- 455.14110 209.3
[M+NH4]+ 474.18220 216.9
[M+K]+ 495.11154 206.7
[M+H-H2O]+ 439.14564 195.6
[M+HCOO]- 501.14658 216.5
[M+CH3COO]- 515.16223 214.1
[M+Na-2H]- 477.12305 213.0
[M]+ 456.14783 216.1
[M]- 456.14893 216.1
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.