CID 175086

Einecs 276-727-4

Structural Information

Molecular Formula
C21H22N6O5
SMILES
CCN(CCC(=O)OC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N)NC(=O)C
InChI
InChI=1S/C21H22N6O5/c1-4-26(10-9-21(29)32-3)16-5-8-19(20(12-16)23-14(2)28)25-24-18-7-6-17(27(30)31)11-15(18)13-22/h5-8,11-12H,4,9-10H2,1-3H3,(H,23,28)
InChIKey
IHGNMANWSZRSPH-UHFFFAOYSA-N
Compound name
methyl 3-[3-acetamido-4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.16516 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.17244 211.7
[M+Na]+ 461.15438 215.6
[M-H]- 437.15788 219.0
[M+NH4]+ 456.19898 218.6
[M+K]+ 477.12832 210.8
[M+H-H2O]+ 421.16242 198.1
[M+HCOO]- 483.16336 235.3
[M+CH3COO]- 497.17901 247.2
[M+Na-2H]- 459.13983 212.6
[M]+ 438.16461 209.0
[M]- 438.16571 209.0
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.