CID 9556308

Nsc690623

Structural Information

Molecular Formula
C15H11N5O3
SMILES
C1=CC=C(C=C1)C2=NNC(=O)N2/N=C/C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H11N5O3/c21-15-18-17-14(12-6-2-1-3-7-12)19(15)16-10-11-5-4-8-13(9-11)20(22)23/h1-10H,(H,18,21)/b16-10+
InChIKey
XVMFAKSSFRPUQJ-MHWRWJLKSA-N
Compound name
4-[(E)-(3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.08618 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.09346 166.8
[M+Na]+ 332.07540 174.2
[M-H]- 308.07890 173.7
[M+NH4]+ 327.12000 177.4
[M+K]+ 348.04934 164.6
[M+H-H2O]+ 292.08344 160.4
[M+HCOO]- 354.08438 191.3
[M+CH3COO]- 368.10003 198.5
[M+Na-2H]- 330.06085 174.7
[M]+ 309.08563 164.6
[M]- 309.08673 164.6
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.