CID 77915

4234-72-4

Structural Information

Molecular Formula
C18H16N6O2
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)[N+](=O)[O-])N(CCC#N)CCC#N
InChI
InChI=1S/C18H16N6O2/c19-11-1-13-23(14-2-12-20)17-7-3-15(4-8-17)21-22-16-5-9-18(10-6-16)24(25)26/h3-10H,1-2,13-14H2
InChIKey
GBDZJIRSFAYQLT-UHFFFAOYSA-N
Compound name
3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

348.13348 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.140756 195.0
[M+Na]+ 371.122698 201.1
[M-H]- 347.126204 199.9
[M+NH4]+ 366.167303 202.2
[M+K]+ 387.096638 194.4
[M+H-H2O]+ 331.130740 179.1
[M+HCOO]- 393.131681 210.5
[M+CH3COO]- 407.147331 240.1
[M+Na-2H]- 369.108146 195.8
[M]+ 348.13293142 186.7
[M]- 348.13402858 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

No literature data available for this compound.

Patent stripe

patents stripe