CID 385478

Nsc676714

Structural Information

Molecular Formula
C9H8ClN3O2
SMILES
C1=CC(=CC=C1CC2=NNC(=O)N2O)Cl
InChI
InChI=1S/C9H8ClN3O2/c10-7-3-1-6(2-4-7)5-8-11-12-9(14)13(8)15/h1-4,15H,5H2,(H,12,14)
InChIKey
KVINILXXNJBRJB-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methyl]-4-hydroxy-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.0305 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.03778 144.5
[M+Na]+ 248.01972 155.9
[M-H]- 224.02322 145.5
[M+NH4]+ 243.06432 160.2
[M+K]+ 263.99366 150.0
[M+H-H2O]+ 208.02776 136.9
[M+HCOO]- 270.02870 160.1
[M+CH3COO]- 284.04435 156.9
[M+Na-2H]- 246.00517 148.8
[M]+ 225.02995 145.5
[M]- 225.03105 145.5
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.