CID 11229128

3-chloro-5-phenyl-4h-1,2,4-triazole

Structural Information

Molecular Formula
C8H6ClN3
SMILES
C1=CC=C(C=C1)C2=NNC(=N2)Cl
InChI
InChI=1S/C8H6ClN3/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
InChIKey
WUGMRLNXPOGSCB-UHFFFAOYSA-N
Compound name
5-chloro-3-phenyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

179.02502 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.03230 134.2
[M+Na]+ 202.01424 149.3
[M+NH4]+ 197.05884 142.9
[M+K]+ 217.98818 143.7
[M-H]- 178.01774 136.5
[M+Na-2H]- 199.99969 143.5
[M]+ 179.02447 137.3
[M]- 179.02557 137.3
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

patents stripe