CID 385484

Nsc676720

Structural Information

Molecular Formula
C9H9ClN4O
SMILES
C1=CC(=CC=C1CC2=NNC(=O)N2N)Cl
InChI
InChI=1S/C9H9ClN4O/c10-7-3-1-6(2-4-7)5-8-12-13-9(15)14(8)11/h1-4H,5,11H2,(H,13,15)
InChIKey
MMGCFXABPOMXGC-UHFFFAOYSA-N
Compound name
4-amino-3-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.0465 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.05378 146.1
[M+Na]+ 247.03572 157.2
[M-H]- 223.03922 147.9
[M+NH4]+ 242.08032 162.0
[M+K]+ 263.00966 151.1
[M+H-H2O]+ 207.04376 138.1
[M+HCOO]- 269.04470 163.5
[M+CH3COO]- 283.06035 158.4
[M+Na-2H]- 245.02117 150.3
[M]+ 224.04595 145.9
[M]- 224.04705 145.9
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.