CID 135418452

Nsc689727

Structural Information

Molecular Formula
C14H16ClN5O2
SMILES
CN(C)CCCNC1=[N+](C2=C(C=C(C=C2)Cl)[N+](=C1C#N)[O-])[O-]
InChI
InChI=1S/C14H16ClN5O2/c1-18(2)7-3-6-17-14-13(9-16)19(21)12-8-10(15)4-5-11(12)20(14)22/h4-5,8,17H,3,6-7H2,1-2H3
InChIKey
PPFOYMPJVKBSSS-UHFFFAOYSA-N
Compound name
7-chloro-3-[3-(dimethylamino)propylamino]-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

321.09924 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.10652 179.8
[M+Na]+ 344.08846 188.1
[M-H]- 320.09196 178.9
[M+NH4]+ 339.13306 189.6
[M+K]+ 360.06240 174.5
[M+H-H2O]+ 304.09650 174.1
[M+HCOO]- 366.09744 191.8
[M+CH3COO]- 380.11309 208.6
[M+Na-2H]- 342.07391 185.7
[M]+ 321.09869 174.1
[M]- 321.09979 174.1
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

patents stripe