CID 135465640

1-(3-cyano-6-fluoro-1,4-dioxido-quinoxaline-1,4-diium-2-yl)-3-(2-diethylaminoethyl)urea

Structural Information

Molecular Formula
C16H19FN6O3
SMILES
CCN(CC)CCNC(=O)NC1=[N+](C2=C(C=C(C=C2)F)[N+](=C1C#N)[O-])[O-]
InChI
InChI=1S/C16H19FN6O3/c1-3-21(4-2)8-7-19-16(24)20-15-14(10-18)22(25)13-9-11(17)5-6-12(13)23(15)26/h5-6,9H,3-4,7-8H2,1-2H3,(H2,19,20,24)
InChIKey
ZSTYMBLVJWUIOX-UHFFFAOYSA-N
Compound name
1-(3-cyano-6-fluoro-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

362.15027 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.15755 186.1
[M+Na]+ 385.13949 192.1
[M-H]- 361.14299 184.1
[M+NH4]+ 380.18409 193.1
[M+K]+ 401.11343 179.7
[M+H-H2O]+ 345.14753 178.1
[M+HCOO]- 407.14847 200.9
[M+CH3COO]- 421.16412 217.2
[M+Na-2H]- 383.12494 191.4
[M]+ 362.14972 177.2
[M]- 362.15082 177.2
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.