CID 457229

Chembl20388

Structural Information

Molecular Formula
C17H16ClN3O
SMILES
COC1=CC=C(C=C1)C(CC2=CC=C(C=C2)Cl)N3C=NN=C3
InChI
InChI=1S/C17H16ClN3O/c1-22-16-8-4-14(5-9-16)17(21-11-19-20-12-21)10-13-2-6-15(18)7-3-13/h2-9,11-12,17H,10H2,1H3
InChIKey
BNXDJNCJYPCQDK-UHFFFAOYSA-N
Compound name
4-[2-(4-chlorophenyl)-1-(4-methoxyphenyl)ethyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.09818 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.10546 171.4
[M+Na]+ 336.08740 180.0
[M-H]- 312.09090 177.0
[M+NH4]+ 331.13200 184.0
[M+K]+ 352.06134 173.8
[M+H-H2O]+ 296.09544 160.6
[M+HCOO]- 358.09638 187.2
[M+CH3COO]- 372.11203 182.2
[M+Na-2H]- 334.07285 174.3
[M]+ 313.09763 174.7
[M]- 313.09873 174.7
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.