CID 135489899

Nsc693866

Structural Information

Molecular Formula
C16H21N5O2
SMILES
CC1=CC2=C(C=C1C)[N+](=C(C(=[N+]2[O-])C#N)NCCCN(C)C)[O-]
InChI
InChI=1S/C16H21N5O2/c1-11-8-13-14(9-12(11)2)21(23)16(15(10-17)20(13)22)18-6-5-7-19(3)4/h8-9,18H,5-7H2,1-4H3
InChIKey
BUCYIYLFBLWXKN-UHFFFAOYSA-N
Compound name
3-[3-(dimethylamino)propylamino]-6,7-dimethyl-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.16953 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.17681 180.8
[M+Na]+ 338.15875 189.0
[M-H]- 314.16225 180.7
[M+NH4]+ 333.20335 190.5
[M+K]+ 354.13269 176.2
[M+H-H2O]+ 298.16679 174.3
[M+HCOO]- 360.16773 196.4
[M+CH3COO]- 374.18338 211.6
[M+Na-2H]- 336.14420 186.1
[M]+ 315.16898 174.3
[M]- 315.17008 174.3
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.