CID 85627

2-((4-((2-cyanoethyl)ethylamino)phenyl)azo)-5-nitrobenzonitrile

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

390
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

literature stripe

Patent stripe

patents stripe