CID 3019570

84000-67-9

Structural Information

Molecular Formula
C21H20N6O4
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCOC(=O)C)N=NC2=C(C(=CC=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C21H20N6O4/c1-15-13-17(26(10-4-9-22)11-12-31-16(2)28)7-8-19(15)24-25-20-5-3-6-21(27(29)30)18(20)14-23/h3,5-8,13H,4,10-12H2,1-2H3
InChIKey
UUCVILFMYZKIOH-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.1546 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.161876 208.2
[M+Na]+ 443.143818 214.0
[M-H]- 419.147324 213.3
[M+NH4]+ 438.188423 213.6
[M+K]+ 459.117758 208.4
[M+H-H2O]+ 403.151860 192.2
[M+HCOO]- 465.152801 222.7
[M+CH3COO]- 479.168451 249.2
[M+Na-2H]- 441.129266 206.6
[M]+ 420.15405142 201.6
[M]- 420.15514858 201.6
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.