CID 5468203

Nsc666078

Structural Information

Molecular Formula
C20H13N9
SMILES
C1=CC(=NC(=C1)NC2=N/C(=N\C3=CC=CC(=N3)N)/C4=C2C=C(C(=C4)C#N)C#N)N
InChI
InChI=1S/C20H13N9/c21-9-11-7-13-14(8-12(11)10-22)20(28-18-6-2-4-16(24)26-18)29-19(13)27-17-5-1-3-15(23)25-17/h1-8H,(H5,23,24,25,26,27,28,29)
InChIKey
GGJYSNLKJPPLHB-UHFFFAOYSA-N
Compound name
(3Z)-1-[(6-aminopyridin-2-yl)amino]-3-(6-aminopyridin-2-yl)iminoisoindole-5,6-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.1294 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.13668 197.7
[M+Na]+ 402.11862 206.9
[M-H]- 378.12212 199.4
[M+NH4]+ 397.16322 202.3
[M+K]+ 418.09256 198.4
[M+H-H2O]+ 362.12666 177.5
[M+HCOO]- 424.12760 208.7
[M+CH3COO]- 438.14325 200.7
[M+Na-2H]- 400.10407 196.8
[M]+ 379.12885 186.7
[M]- 379.12995 186.7
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.