CID 2815833

3-(3-chlorophenyl)-5-phenyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C14H10ClN3
SMILES
C1=CC=C(C=C1)C2=NC(=NN2)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C14H10ClN3/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,(H,16,17,18)
InChIKey
IHRPRJDMHMNMII-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)-5-phenyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

255.05632 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.063596 155.3
[M+Na]+ 278.045538 165.4
[M-H]- 254.049044 159.9
[M+NH4]+ 273.090143 169.7
[M+K]+ 294.019478 157.8
[M+H-H2O]+ 238.053580 145.5
[M+HCOO]- 300.054521 171.4
[M+CH3COO]- 314.070171 167.0
[M+Na-2H]- 276.030986 160.4
[M]+ 255.05577142 155.0
[M]- 255.05686858 155.0
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