CID 9556310

Nsc690625

Structural Information

Molecular Formula
C15H11ClN4O
SMILES
C1=CC=C(C=C1)C2=NNC(=O)N2/N=C/C3=CC=CC=C3Cl
InChI
InChI=1S/C15H11ClN4O/c16-13-9-5-4-8-12(13)10-17-20-14(18-19-15(20)21)11-6-2-1-3-7-11/h1-10H,(H,19,21)/b17-10+
InChIKey
ZLNCGJPMHDQXFM-LICLKQGHSA-N
Compound name
4-[(E)-(2-chlorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.06213 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.06941 166.5
[M+Na]+ 321.05135 177.1
[M-H]- 297.05485 172.8
[M+NH4]+ 316.09595 179.7
[M+K]+ 337.02529 169.4
[M+H-H2O]+ 281.05939 156.1
[M+HCOO]- 343.06033 185.4
[M+CH3COO]- 357.07598 178.1
[M+Na-2H]- 319.03680 171.3
[M]+ 298.06158 168.1
[M]- 298.06268 168.1
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.