CID 9574951

Nsc681538

Structural Information

Molecular Formula
C16H13ClN4O
SMILES
C1=CC=C(C=C1)CC2=NNC(=O)N2/N=C/C3=CC=CC=C3Cl
InChI
InChI=1S/C16H13ClN4O/c17-14-9-5-4-8-13(14)11-18-21-15(19-20-16(21)22)10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H,20,22)/b18-11+
InChIKey
IEILFYPIEAQFDQ-WOJGMQOQSA-N
Compound name
3-benzyl-4-[(E)-(2-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.0778 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08508 171.0
[M+Na]+ 335.06702 181.0
[M-H]- 311.07052 177.1
[M+NH4]+ 330.11162 183.6
[M+K]+ 351.04096 173.2
[M+H-H2O]+ 295.07506 160.3
[M+HCOO]- 357.07600 189.5
[M+CH3COO]- 371.09165 182.1
[M+Na-2H]- 333.05247 175.2
[M]+ 312.07725 172.8
[M]- 312.07835 172.8
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.