CID 809897

3-benzylsulfanyl-4,5-diphenyl-1,2,4-triazole

Structural Information

Molecular Formula
C21H17N3S
SMILES
C1=CC=C(C=C1)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H17N3S/c1-4-10-17(11-5-1)16-25-21-23-22-20(18-12-6-2-7-13-18)24(21)19-14-8-3-9-15-19/h1-15H,16H2
InChIKey
RPCZTDBBHCHBNW-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4,5-diphenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.11432 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.12160 180.1
[M+Na]+ 366.10354 189.4
[M-H]- 342.10704 189.2
[M+NH4]+ 361.14814 191.2
[M+K]+ 382.07748 181.2
[M+H-H2O]+ 326.11158 169.2
[M+HCOO]- 388.11252 196.9
[M+CH3COO]- 402.12817 190.5
[M+Na-2H]- 364.08899 181.9
[M]+ 343.11377 181.6
[M]- 343.11487 181.6
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.