CID 85627

16889-10-4

Structural Information

Molecular Formula
C18H16N6O2
SMILES
CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C18H16N6O2/c1-2-23(11-3-10-19)16-6-4-15(5-7-16)21-22-18-9-8-17(24(25)26)12-14(18)13-20/h4-9,12H,2-3,11H2,1H3
InChIKey
QEORVDCGZONWCJ-UHFFFAOYSA-N
Compound name
2-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

540
Patents

348.13348 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.14076 195.4
[M+Na]+ 371.12270 202.0
[M-H]- 347.12620 200.6
[M+NH4]+ 366.16730 202.8
[M+K]+ 387.09664 195.5
[M+H-H2O]+ 331.13074 179.7
[M+HCOO]- 393.13168 210.9
[M+CH3COO]- 407.14733 240.8
[M+Na-2H]- 369.10815 195.8
[M]+ 348.13293 187.3
[M]- 348.13403 187.3
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

No patent data available for this compound.