CID 175086

72595-17-6

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 205.9
[M+Na]+ 461.15438 214.4
[M+NH4]+ 456.19898 206.4
[M+K]+ 477.12832 208.3
[M-H]- 437.15788 203.8
[M+Na-2H]- 459.13983 207.8
[M]+ 438.16461 205.2
[M]- 438.16571 205.2
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.