CID 390055

Nsc686969

Structural Information

Molecular Formula
C15H13ClN4O
SMILES
C1=CC=C(C=C1)NN2C(=NNC2=O)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H13ClN4O/c16-12-8-6-11(7-9-12)10-14-17-18-15(21)20(14)19-13-4-2-1-3-5-13/h1-9,19H,10H2,(H,18,21)
InChIKey
ONRSBKQVLSNETP-UHFFFAOYSA-N
Compound name
4-anilino-3-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.0778 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08508 166.5
[M+Na]+ 323.06702 176.3
[M-H]- 299.07052 171.5
[M+NH4]+ 318.11162 179.0
[M+K]+ 339.04096 168.4
[M+H-H2O]+ 283.07506 156.5
[M+HCOO]- 345.07600 183.8
[M+CH3COO]- 359.09165 177.4
[M+Na-2H]- 321.05247 171.0
[M]+ 300.07725 167.1
[M]- 300.07835 167.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.