CID 90025

23195-59-7

Structural Information

Molecular Formula
C8H6ClN3
SMILES
C1=CC(=CC=C1C2=NC=NN2)Cl
InChI
InChI=1S/C8H6ClN3/c9-7-3-1-6(2-4-7)8-10-5-11-12-8/h1-5H,(H,10,11,12)
InChIKey
HWGUIDNOUFWKEA-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

55
Patents

179.02502 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.03230 133.9
[M+Na]+ 202.01424 144.2
[M-H]- 178.01774 135.3
[M+NH4]+ 197.05884 151.6
[M+K]+ 217.98818 138.9
[M+H-H2O]+ 162.02228 125.7
[M+HCOO]- 224.02322 150.7
[M+CH3COO]- 238.03887 146.8
[M+Na-2H]- 199.99969 140.7
[M]+ 179.02447 133.4
[M]- 179.02557 133.4
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

patents stripe