CID 112389

Einecs 274-407-9

Structural Information

Molecular Formula
C20H20N6O3
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)[N+](=O)[O-])N(CCC#N)CCOCCC#N
InChI
InChI=1S/C20H20N6O3/c21-11-1-13-25(14-16-29-15-2-12-22)19-7-3-17(4-8-19)23-24-18-5-9-20(10-6-18)26(27)28/h3-10H,1-2,13-16H2
InChIKey
PNWYPUYECVECFF-UHFFFAOYSA-N
Compound name
3-[N-[2-(2-cyanoethoxy)ethyl]-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

392.1597 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.16698 200.9
[M+Na]+ 415.14892 206.2
[M-H]- 391.15242 205.5
[M+NH4]+ 410.19352 206.9
[M+K]+ 431.12286 199.8
[M+H-H2O]+ 375.15696 184.6
[M+HCOO]- 437.15790 216.1
[M+CH3COO]- 451.17355 245.1
[M+Na-2H]- 413.13437 201.4
[M]+ 392.15915 193.8
[M]- 392.16025 193.8
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