CID 6482116

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

Structural Information

Molecular Formula
C17H21N3S
SMILES
C=CCSC1=NN=C(N1C2CCCCC2)C3=CC=CC=C3
InChI
InChI=1S/C17H21N3S/c1-2-13-21-17-19-18-16(14-9-5-3-6-10-14)20(17)15-11-7-4-8-12-15/h2-3,5-6,9-10,15H,1,4,7-8,11-13H2
InChIKey
DRBSPOJWQJBQTC-UHFFFAOYSA-N
Compound name
4-cyclohexyl-3-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.14563 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15291 170.8
[M+Na]+ 322.13485 177.5
[M-H]- 298.13835 175.9
[M+NH4]+ 317.17945 184.1
[M+K]+ 338.10879 171.2
[M+H-H2O]+ 282.14289 161.0
[M+HCOO]- 344.14383 183.6
[M+CH3COO]- 358.15948 180.5
[M+Na-2H]- 320.12030 169.3
[M]+ 299.14508 168.9
[M]- 299.14618 168.9
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.