CID 7131177

5-(2-chlorophenyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C8H6ClN3
SMILES
C1=CC=C(C(=C1)C2=NC=NN2)Cl
InChI
InChI=1S/C8H6ClN3/c9-7-4-2-1-3-6(7)8-10-5-11-12-8/h1-5H,(H,10,11,12)
InChIKey
HUJUBANPLITKPV-UHFFFAOYSA-N
Compound name
5-(2-chlorophenyl)-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

179.02502 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.032296 133.9
[M+Na]+ 202.014238 144.2
[M-H]- 178.017744 135.3
[M+NH4]+ 197.058843 151.6
[M+K]+ 217.988178 138.9
[M+H-H2O]+ 162.022280 125.7
[M+HCOO]- 224.023221 150.7
[M+CH3COO]- 238.038871 146.8
[M+Na-2H]- 199.999686 140.7
[M]+ 179.02447142 133.4
[M]- 179.02556858 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