CID 3021130

86772-44-3

Structural Information

Molecular Formula
C24H28N8O2
SMILES
CCCCN(CCCC(=O)OCC)C1=CC(=C(C=C1)N=NC2=NC(=C(N2CC#N)C#N)C#N)C
InChI
InChI=1S/C24H28N8O2/c1-4-6-12-31(13-7-8-23(33)34-5-2)19-9-10-20(18(3)15-19)29-30-24-28-21(16-26)22(17-27)32(24)14-11-25/h9-10,15H,4-8,12-14H2,1-3H3
InChIKey
CDJUDFWVUDHYBO-UHFFFAOYSA-N
Compound name
ethyl 4-[N-butyl-4-[[4,5-dicyano-1-(cyanomethyl)imidazol-2-yl]diazenyl]-3-methylanilino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.23352 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.24080 190.5
[M+Na]+ 483.22274 195.2
[M-H]- 459.22624 193.0
[M+NH4]+ 478.26734 193.0
[M+K]+ 499.19668 192.8
[M+H-H2O]+ 443.23078 174.0
[M+HCOO]- 505.23172 195.6
[M+CH3COO]- 519.24737 258.7
[M+Na-2H]- 481.20819 186.0
[M]+ 460.23297 184.7
[M]- 460.23407 184.7
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.