CID 9571941

Nsc675225

Structural Information

Molecular Formula
C16H13N5O3
SMILES
C1=CC=C(C=C1)CC2=NNC(=O)N2/N=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H13N5O3/c22-16-19-18-15(10-12-4-2-1-3-5-12)20(16)17-11-13-6-8-14(9-7-13)21(23)24/h1-9,11H,10H2,(H,19,22)/b17-11+
InChIKey
LUFWCKULLZCEHS-GZTJUZNOSA-N
Compound name
3-benzyl-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

323.10184 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.10912 171.4
[M+Na]+ 346.09106 178.2
[M-H]- 322.09456 178.1
[M+NH4]+ 341.13566 181.4
[M+K]+ 362.06500 168.5
[M+H-H2O]+ 306.09910 164.7
[M+HCOO]- 368.10004 195.5
[M+CH3COO]- 382.11569 201.5
[M+Na-2H]- 344.07651 178.8
[M]+ 323.10129 169.4
[M]- 323.10239 169.4
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.