CID 456240

Chembl55903

Structural Information

Molecular Formula
C21H22ClN7
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)N=NN3CCC4=CC=CC=C4C3
InChI
InChI=1S/C21H22ClN7/c1-2-17-19(20(23)26-21(24)25-17)14-7-8-16(22)18(11-14)27-28-29-10-9-13-5-3-4-6-15(13)12-29/h3-8,11H,2,9-10,12H2,1H3,(H4,23,24,25,26)
InChIKey
ZKAMPIRQBBKSNJ-UHFFFAOYSA-N
Compound name
5-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yldiazenyl)phenyl]-6-ethylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.16254 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.16982 200.8
[M+Na]+ 430.15176 209.1
[M-H]- 406.15526 208.7
[M+NH4]+ 425.19636 209.0
[M+K]+ 446.12570 201.0
[M+H-H2O]+ 390.15980 188.2
[M+HCOO]- 452.16074 218.0
[M+CH3COO]- 466.17639 209.1
[M+Na-2H]- 428.13721 205.1
[M]+ 407.16199 200.2
[M]- 407.16309 200.2
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

No patent data available for this compound.