CID 103061

Einecs 265-303-4

Structural Information

Molecular Formula
C20H22N6O3
SMILES
CCNC(=O)CCN(CCC#N)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C20H22N6O3/c1-2-22-20(27)12-15-25(14-3-13-21)18-8-4-16(5-9-18)23-24-17-6-10-19(11-7-17)26(28)29/h4-11H,2-3,12,14-15H2,1H3,(H,22,27)
InChIKey
ZMCMFCFTNCYBBL-UHFFFAOYSA-N
Compound name
3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]-N-ethylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.17532 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.18260 201.6
[M+Na]+ 417.16454 204.9
[M-H]- 393.16804 208.3
[M+NH4]+ 412.20914 210.0
[M+K]+ 433.13848 198.5
[M+H-H2O]+ 377.17258 187.9
[M+HCOO]- 439.17352 226.1
[M+CH3COO]- 453.18917 239.5
[M+Na-2H]- 415.14999 204.8
[M]+ 394.17477 196.9
[M]- 394.17587 196.9
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.