CID 39869668

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

Structural Information

Molecular Formula
C15H12ClN3
SMILES
C1=CC=C(C=C1)CN2C(=NN=C2Cl)C3=CC=CC=C3
InChI
InChI=1S/C15H12ClN3/c16-15-18-17-14(13-9-5-2-6-10-13)19(15)11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKey
MYRBSCDFIIDPDV-UHFFFAOYSA-N
Compound name
4-benzyl-3-chloro-5-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.07196 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07924 159.8
[M+Na]+ 292.06118 169.8
[M-H]- 268.06468 165.4
[M+NH4]+ 287.10578 174.3
[M+K]+ 308.03512 162.8
[M+H-H2O]+ 252.06922 149.3
[M+HCOO]- 314.07016 177.0
[M+CH3COO]- 328.08581 171.6
[M+Na-2H]- 290.04663 164.7
[M]+ 269.07141 161.5
[M]- 269.07251 161.5
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.