CID 135443761

Urea, n-(3-cyano-1,4-dioxido-2-quinoxalinyl)-n'-[2-(diethylamino)ethyl]-

Structural Information

Molecular Formula
C16H20N6O3
SMILES
CCN(CC)CCNC(=O)NC1=[N+](C2=CC=CC=C2[N+](=C1C#N)[O-])[O-]
InChI
InChI=1S/C16H20N6O3/c1-3-20(4-2)10-9-18-16(23)19-15-14(11-17)21(24)12-7-5-6-8-13(12)22(15)25/h5-8H,3-4,9-10H2,1-2H3,(H2,18,19,23)
InChIKey
IEKDKZHHCFSONR-UHFFFAOYSA-N
Compound name
1-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)-3-[2-(diethylamino)ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.1597 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.16698 185.4
[M+Na]+ 367.14892 190.8
[M-H]- 343.15242 184.4
[M+NH4]+ 362.19352 192.9
[M+K]+ 383.12286 178.5
[M+H-H2O]+ 327.15696 177.9
[M+HCOO]- 389.15790 201.1
[M+CH3COO]- 403.17355 213.9
[M+Na-2H]- 365.13437 191.6
[M]+ 344.15915 177.1
[M]- 344.16025 177.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.