CID 390734

Nsc688493

Structural Information

Molecular Formula
C19H15ClN6O4
SMILES
C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3=C(N(C4=C([N+]3=O)C=CC(=C4)Cl)[O-])C#N
InChI
InChI=1S/C19H15ClN6O4/c20-13-1-6-16-17(11-13)24(27)18(12-21)19(25(16)28)23-9-7-22(8-10-23)14-2-4-15(5-3-14)26(29)30/h1-6,11H,7-10H2
InChIKey
KOWDAYQKISBTQV-UHFFFAOYSA-N
Compound name
7-chloro-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

426.08432 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.09160 205.2
[M+Na]+ 449.07354 211.8
[M-H]- 425.07704 205.5
[M+NH4]+ 444.11814 206.9
[M+K]+ 465.04748 195.3
[M+H-H2O]+ 409.08158 194.2
[M+HCOO]- 471.08252 210.2
[M+CH3COO]- 485.09817 220.5
[M+Na-2H]- 447.05899 209.3
[M]+ 426.08377 194.8
[M]- 426.08487 194.8
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.