CID 667526

22478-90-6

Structural Information

Molecular Formula
C15H13N3S
SMILES
C1=CC=C(C=C1)CC2=NNC(=S)N2C3=CC=CC=C3
InChI
InChI=1S/C15H13N3S/c19-15-17-16-14(11-12-7-3-1-4-8-12)18(15)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,19)
InChIKey
NORNNMHDCZHPNP-UHFFFAOYSA-N
Compound name
3-benzyl-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

33
Patents

267.083 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09028 159.1
[M+Na]+ 290.07222 169.5
[M-H]- 266.07572 164.4
[M+NH4]+ 285.11682 173.3
[M+K]+ 306.04616 161.9
[M+H-H2O]+ 250.08026 150.3
[M+HCOO]- 312.08120 175.4
[M+CH3COO]- 326.09685 170.7
[M+Na-2H]- 288.05767 161.2
[M]+ 267.08245 158.9
[M]- 267.08355 158.9
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