CID 9888194

Nbi-34041

Structural Information

Molecular Formula
C22H26Cl2N4
SMILES
CCCC(CCC)N1CCN2C3=C1C=C(N=C3C(=N2)C4=C(C=C(C=C4)Cl)Cl)C
InChI
InChI=1S/C22H26Cl2N4/c1-4-6-16(7-5-2)27-10-11-28-22-19(27)12-14(3)25-21(22)20(26-28)17-9-8-15(23)13-18(17)24/h8-9,12-13,16H,4-7,10-11H2,1-3H3
InChIKey
AKLMUGFDGONMAA-UHFFFAOYSA-N
Compound name
3-(2,4-dichlorophenyl)-9-heptan-4-yl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

170
Patents

416.15344 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.16072 200.9
[M+Na]+ 439.14266 218.5
[M+NH4]+ 434.18726 209.2
[M+K]+ 455.11660 209.3
[M-H]- 415.14616 204.2
[M+Na-2H]- 437.12811 206.0
[M]+ 416.15289 205.2
[M]- 416.15399 205.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe