CID 496957

3-(benzylsulfanyl)-4-phenyl-4h-1,2,4-triazole

Structural Information

Molecular Formula
C15H13N3S
SMILES
C1=CC=C(C=C1)CSC2=NN=CN2C3=CC=CC=C3
InChI
InChI=1S/C15H13N3S/c1-3-7-13(8-4-1)11-19-15-17-16-12-18(15)14-9-5-2-6-10-14/h1-10,12H,11H2
InChIKey
IGYQIJQOFOGLLV-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.083 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09028 158.5
[M+Na]+ 290.07222 168.2
[M-H]- 266.07572 164.9
[M+NH4]+ 285.11682 173.2
[M+K]+ 306.04616 162.2
[M+H-H2O]+ 250.08026 149.1
[M+HCOO]- 312.08120 176.2
[M+CH3COO]- 326.09685 170.5
[M+Na-2H]- 288.05767 161.8
[M]+ 267.08245 160.4
[M]- 267.08355 160.4
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.