CID 135400998

Mls002702539

Structural Information

Molecular Formula
C15H9ClN4O2
SMILES
C1=CC=C(C=C1)NC2=[N+](C3=C(C=C(C=C3)Cl)[N+](=C2C#N)[O-])[O-]
InChI
InChI=1S/C15H9ClN4O2/c16-10-6-7-12-13(8-10)19(21)14(9-17)15(20(12)22)18-11-4-2-1-3-5-11/h1-8,18H
InChIKey
TZSAEEXSFZQNSH-UHFFFAOYSA-N
Compound name
3-anilino-7-chloro-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

312.0414 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.04868 180.3
[M+Na]+ 335.03062 190.0
[M-H]- 311.03412 180.6
[M+NH4]+ 330.07522 189.4
[M+K]+ 351.00456 173.3
[M+H-H2O]+ 295.03866 173.5
[M+HCOO]- 357.03960 191.5
[M+CH3COO]- 371.05525 200.8
[M+Na-2H]- 333.01607 187.4
[M]+ 312.04085 172.2
[M]- 312.04195 172.2
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.