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
3
Annotation Hits

0
References

25
Patents

392.1597 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.166976 200.9
[M+Na]+ 415.148918 206.2
[M-H]- 391.152424 205.5
[M+NH4]+ 410.193523 206.9
[M+K]+ 431.122858 199.8
[M+H-H2O]+ 375.156960 184.6
[M+HCOO]- 437.157901 216.1
[M+CH3COO]- 451.173551 245.1
[M+Na-2H]- 413.134366 201.4
[M]+ 392.15915142 193.8
[M]- 392.16024858 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