CID 467371

Phen-cyclen

Structural Information

Molecular Formula
C21H28N6
SMILES
C1CNCCN(CCNCCN1)CC2=C3C=CC=NC3=C4C(=C2)C=CC=N4
InChI
InChI=1S/C21H28N6/c1-3-17-15-18(19-4-2-6-26-21(19)20(17)25-5-1)16-27-13-11-23-9-7-22-8-10-24-12-14-27/h1-6,15,22-24H,7-14,16H2
InChIKey
CTWGXZIVOLHMAN-UHFFFAOYSA-N
Compound name
5-(1,4,7,10-tetrazacyclododec-1-ylmethyl)-1,10-phenanthroline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.23755 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.24483 188.0
[M+Na]+ 387.22677 191.4
[M-H]- 363.23027 180.8
[M+NH4]+ 382.27137 188.3
[M+K]+ 403.20071 182.2
[M+H-H2O]+ 347.23481 177.8
[M+HCOO]- 409.23575 190.9
[M+CH3COO]- 423.25140 190.7
[M+Na-2H]- 385.21222 192.0
[M]+ 364.23700 174.0
[M]- 364.23810 174.0
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.