CID 9556307

Nsc690622

Structural Information

Molecular Formula
C15H10N6O5
SMILES
C1=CC(=CC=C1/C=N/N2C(=NNC2=O)C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H10N6O5/c22-15-18-17-14(11-3-7-13(8-4-11)21(25)26)19(15)16-9-10-1-5-12(6-2-10)20(23)24/h1-9H,(H,18,22)/b16-9+
InChIKey
WQXQQZYSAJQZFY-CXUHLZMHSA-N
Compound name
3-(4-nitrophenyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.07126 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.07854 176.6
[M+Na]+ 377.06048 181.7
[M-H]- 353.06398 183.6
[M+NH4]+ 372.10508 183.8
[M+K]+ 393.03442 168.7
[M+H-H2O]+ 337.06852 174.0
[M+HCOO]- 399.06946 200.7
[M+CH3COO]- 413.08511 201.7
[M+Na-2H]- 375.04593 186.2
[M]+ 354.07071 172.4
[M]- 354.07181 172.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.