CID 6482093

4-cyclohexyl-3-phenyl-5-prop-2-ynylsulfanyl-1,2,4-triazole

Structural Information

Molecular Formula
C17H19N3S
SMILES
C#CCSC1=NN=C(N1C2CCCCC2)C3=CC=CC=C3
InChI
InChI=1S/C17H19N3S/c1-2-13-21-17-19-18-16(14-9-5-3-6-10-14)20(17)15-11-7-4-8-12-15/h1,3,5-6,9-10,15H,4,7-8,11-13H2
InChIKey
QPZZIFNTNAYKDD-UHFFFAOYSA-N
Compound name
4-cyclohexyl-3-phenyl-5-prop-2-ynylsulfanyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.12997 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.13725 169.6
[M+Na]+ 320.11919 178.8
[M-H]- 296.12269 171.9
[M+NH4]+ 315.16379 181.0
[M+K]+ 336.09313 170.9
[M+H-H2O]+ 280.12723 153.6
[M+HCOO]- 342.12817 176.9
[M+CH3COO]- 356.14382 177.6
[M+Na-2H]- 318.10464 167.3
[M]+ 297.12942 162.2
[M]- 297.13052 162.2
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.