CID 135536023

Urea, n-(6,7-dichloro-3-cyano-1,4-dioxido-2-quinoxalinyl)-n'-[2-(diethylamino)ethyl]-

Structural Information

Molecular Formula
C16H18Cl2N6O3
SMILES
CCN(CC)CCNC(=O)NC1=[N+](C2=CC(=C(C=C2[N+](=C1C#N)[O-])Cl)Cl)[O-]
InChI
InChI=1S/C16H18Cl2N6O3/c1-3-22(4-2)6-5-20-16(25)21-15-14(9-19)23(26)12-7-10(17)11(18)8-13(12)24(15)27/h7-8H,3-6H2,1-2H3,(H2,20,21,25)
InChIKey
HALCHXVOPJLHGA-UHFFFAOYSA-N
Compound name
1-(6,7-dichloro-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

412.08176 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.08904 200.9
[M+Na]+ 435.07098 207.6
[M-H]- 411.07448 198.9
[M+NH4]+ 430.11558 207.4
[M+K]+ 451.04492 194.1
[M+H-H2O]+ 395.07902 195.7
[M+HCOO]- 457.07996 208.0
[M+CH3COO]- 471.09561 222.6
[M+Na-2H]- 433.05643 204.0
[M]+ 412.08121 196.2
[M]- 412.08231 196.2
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.