CID 217627

Icr 423

Structural Information

Molecular Formula
C21H21ClN4O
SMILES
COC1=CC2=C(C3=NC4=CC=CC=C4C(=C13)NCCNCCCl)N=CC=C2
InChI
InChI=1S/C21H21ClN4O/c1-27-17-13-14-5-4-9-24-19(14)21-18(17)20(25-12-11-23-10-8-22)15-6-2-3-7-16(15)26-21/h2-7,9,13,23H,8,10-12H2,1H3,(H,25,26)
InChIKey
RBFJAVFQBXGSAT-UHFFFAOYSA-N
Compound name
N-(2-chloroethyl)-N'-(6-methoxybenzo[b][1,10]phenanthrolin-7-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.14038 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.14766 187.2
[M+Na]+ 403.12960 196.8
[M-H]- 379.13310 190.4
[M+NH4]+ 398.17420 199.9
[M+K]+ 419.10354 188.7
[M+H-H2O]+ 363.13764 177.0
[M+HCOO]- 425.13858 203.1
[M+CH3COO]- 439.15423 196.7
[M+Na-2H]- 401.11505 197.2
[M]+ 380.13983 193.6
[M]- 380.14093 193.6
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.