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
1
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]+ 349.14076 195.0
[M+Na]+ 371.12270 201.1
[M-H]- 347.12620 199.9
[M+NH4]+ 366.16730 202.2
[M+K]+ 387.09664 194.4
[M+H-H2O]+ 331.13074 179.1
[M+HCOO]- 393.13168 210.5
[M+CH3COO]- 407.14733 240.1
[M+Na-2H]- 369.10815 195.8
[M]+ 348.13293 186.7
[M]- 348.13403 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