CID 6482115

3-benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole

Structural Information

Molecular Formula
C21H23N3S
SMILES
C1CCC(CC1)N2C(=NN=C2SCC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H23N3S/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/h1-2,4-7,10-13,19H,3,8-9,14-16H2
InChIKey
BKSZWWDEUSNYMW-UHFFFAOYSA-N
Compound name
3-benzylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.16125 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.16853 182.5
[M+Na]+ 372.15047 188.6
[M-H]- 348.15397 190.4
[M+NH4]+ 367.19507 193.2
[M+K]+ 388.12441 181.2
[M+H-H2O]+ 332.15851 171.4
[M+HCOO]- 394.15945 195.2
[M+CH3COO]- 408.17510 191.4
[M+Na-2H]- 370.13592 181.4
[M]+ 349.16070 180.0
[M]- 349.16180 180.0
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.