CID 135447771

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

Structural Information

Molecular Formula
C15H17FN6O3
SMILES
CN(C)CCCNC(=O)NC1=[N+](C2=C(C=C(C=C2)F)[N+](=C1C#N)[O-])[O-]
InChI
InChI=1S/C15H17FN6O3/c1-20(2)7-3-6-18-15(23)19-14-13(9-17)21(24)12-8-10(16)4-5-11(12)22(14)25/h4-5,8H,3,6-7H2,1-2H3,(H2,18,19,23)
InChIKey
HWACTURJIYTQOV-UHFFFAOYSA-N
Compound name
1-(3-cyano-6-fluoro-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

348.1346 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.14188 182.1
[M+Na]+ 371.12382 188.5
[M-H]- 347.12732 180.3
[M+NH4]+ 366.16842 189.6
[M+K]+ 387.09776 176.3
[M+H-H2O]+ 331.13186 174.2
[M+HCOO]- 393.13280 197.3
[M+CH3COO]- 407.14845 214.6
[M+Na-2H]- 369.10927 187.8
[M]+ 348.13405 172.9
[M]- 348.13515 172.9
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.