CID 135451006

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

Structural Information

Molecular Formula
C15H16Cl2N6O3
SMILES
CN(C)CCCNC(=O)NC1=[N+](C2=CC(=C(C=C2[N+](=C1C#N)[O-])Cl)Cl)[O-]
InChI
InChI=1S/C15H16Cl2N6O3/c1-21(2)5-3-4-19-15(24)20-14-13(8-18)22(25)11-6-9(16)10(17)7-12(11)23(14)26/h6-7H,3-5H2,1-2H3,(H2,19,20,24)
InChIKey
DQZDJFNNWMYKOR-UHFFFAOYSA-N
Compound name
1-(6,7-dichloro-3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)-3-[3-(dimethylamino)propyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.0661 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.07338 197.0
[M+Na]+ 421.05532 204.0
[M-H]- 397.05882 195.1
[M+NH4]+ 416.09992 203.9
[M+K]+ 437.02926 190.7
[M+H-H2O]+ 381.06336 192.0
[M+HCOO]- 443.06430 204.4
[M+CH3COO]- 457.07995 220.0
[M+Na-2H]- 419.04077 200.5
[M]+ 398.06555 192.0
[M]- 398.06665 192.0
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.