CID 6482110

Akos017007222

Structural Information

Molecular Formula
C17H17N3S
SMILES
CC(C)SC1=NN=C(N1C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C17H17N3S/c1-13(2)21-17-19-18-16(14-9-5-3-6-10-14)20(17)15-11-7-4-8-12-15/h3-13H,1-2H3
InChIKey
WFNRSXDZTOIMIQ-UHFFFAOYSA-N
Compound name
3,4-diphenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.11432 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12160 167.8
[M+Na]+ 318.10354 177.1
[M-H]- 294.10704 174.3
[M+NH4]+ 313.14814 181.6
[M+K]+ 334.07748 171.1
[M+H-H2O]+ 278.11158 158.4
[M+HCOO]- 340.11252 183.7
[M+CH3COO]- 354.12817 179.1
[M+Na-2H]- 316.08899 168.4
[M]+ 295.11377 170.3
[M]- 295.11487 170.3
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.