CID 135501651

1-(3-cyano-1,4-dioxido-quinoxaline-1,4-diium-2-yl)-3-[3-(dimethylamino)propyl]urea

Structural Information

Molecular Formula
C15H18N6O3
SMILES
CN(C)CCCNC(=O)NC1=[N+](C2=CC=CC=C2[N+](=C1C#N)[O-])[O-]
InChI
InChI=1S/C15H18N6O3/c1-19(2)9-5-8-17-15(22)18-14-13(10-16)20(23)11-6-3-4-7-12(11)21(14)24/h3-4,6-7H,5,8-9H2,1-2H3,(H2,17,18,22)
InChIKey
LILNNKZHTGAOQU-UHFFFAOYSA-N
Compound name
1-(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

330.14404 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15132 181.4
[M+Na]+ 353.13326 187.2
[M-H]- 329.13676 180.6
[M+NH4]+ 348.17786 189.4
[M+K]+ 369.10720 175.1
[M+H-H2O]+ 313.14130 174.1
[M+HCOO]- 375.14224 197.4
[M+CH3COO]- 389.15789 211.3
[M+Na-2H]- 351.11871 188.1
[M]+ 330.14349 172.8
[M]- 330.14459 172.8
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.