CID 65410

Refchem:147065

Structural Information

Molecular Formula
C21H21N3
SMILES
CCC1C(C2=C(C=CC(=C2)N)C3=CN=CC(=C13)N)C4=CC=CC=C4
InChI
InChI=1S/C21H21N3/c1-2-15-20(13-6-4-3-5-7-13)17-10-14(22)8-9-16(17)18-11-24-12-19(23)21(15)18/h3-12,15,20H,2,22-23H2,1H3
InChIKey
ZDWPSSBKIMIPMY-UHFFFAOYSA-N
Compound name
5-ethyl-6-phenyl-5,6-dihydrobenzo[h]isoquinoline-4,8-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

129
References

17
Patents

315.17355 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.18083 176.6
[M+Na]+ 338.16277 184.9
[M-H]- 314.16627 182.8
[M+NH4]+ 333.20737 191.0
[M+K]+ 354.13671 177.3
[M+H-H2O]+ 298.17081 167.0
[M+HCOO]- 360.17175 195.9
[M+CH3COO]- 374.18740 186.8
[M+Na-2H]- 336.14822 181.5
[M]+ 315.17300 173.3
[M]- 315.17410 173.3
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