CID 9556294

Nsc685233

Structural Information

Molecular Formula
C16H13N5O3
SMILES
CC1=CC=C(C=C1)C2=NNC(=O)N2/N=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H13N5O3/c1-11-2-6-13(7-3-11)15-18-19-16(22)20(15)17-10-12-4-8-14(9-5-12)21(23)24/h2-10H,1H3,(H,19,22)/b17-10+
InChIKey
VWEUESNEPMAXPJ-LICLKQGHSA-N
Compound name
3-(4-methylphenyl)-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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.10912 172.2
[M+Na]+ 346.09106 179.9
[M-H]- 322.09456 179.2
[M+NH4]+ 341.13566 182.5
[M+K]+ 362.06500 170.2
[M+H-H2O]+ 306.09910 165.8
[M+HCOO]- 368.10004 196.3
[M+CH3COO]- 382.11569 202.6
[M+Na-2H]- 344.07651 178.8
[M]+ 323.10129 170.6
[M]- 323.10239 170.6
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.