CID 135457335

Nsc693867

Structural Information

Molecular Formula
C16H11ClN4O2
SMILES
CC1=CC=C(C=C1)NC2=[N+](C3=C(C=C(C=C3)Cl)[N+](=C2C#N)[O-])[O-]
InChI
InChI=1S/C16H11ClN4O2/c1-10-2-5-12(6-3-10)19-16-15(9-18)20(22)14-8-11(17)4-7-13(14)21(16)23/h2-8,19H,1H3
InChIKey
UZTJBKDVRMJPGC-UHFFFAOYSA-N
Compound name
7-chloro-3-(4-methylanilino)-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.05707 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.06435 185.0
[M+Na]+ 349.04629 195.0
[M-H]- 325.04979 185.5
[M+NH4]+ 344.09089 193.8
[M+K]+ 365.02023 178.3
[M+H-H2O]+ 309.05433 178.2
[M+HCOO]- 371.05527 195.9
[M+CH3COO]- 385.07092 204.3
[M+Na-2H]- 347.03174 191.0
[M]+ 326.05652 177.5
[M]- 326.05762 177.5
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.