CID 162342

7-((3-((2-chloroethyl)amino)propyl)amino)benzo(b)(1,8)phenanthroline dihydrochloride hydrate

Structural Information

Molecular Formula
C21H21ClN4
SMILES
C1=CC=C2C(=C1)C(=C3C=CC4=C(C3=N2)C=CN=C4)NCCCNCCCl
InChI
InChI=1S/C21H21ClN4/c22-9-13-23-10-3-11-25-20-17-4-1-2-5-19(17)26-21-16-8-12-24-14-15(16)6-7-18(20)21/h1-2,4-8,12,14,23H,3,9-11,13H2,(H,25,26)
InChIKey
HYMONJSBLLVVEI-UHFFFAOYSA-N
Compound name
N'-benzo[b][1,8]phenanthrolin-7-yl-N-(2-chloroethyl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.14548 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.15276 182.8
[M+Na]+ 387.13470 191.8
[M-H]- 363.13820 185.6
[M+NH4]+ 382.17930 196.0
[M+K]+ 403.10864 182.8
[M+H-H2O]+ 347.14274 172.7
[M+HCOO]- 409.14368 198.6
[M+CH3COO]- 423.15933 192.2
[M+Na-2H]- 385.12015 193.6
[M]+ 364.14493 187.4
[M]- 364.14603 187.4
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.