CID 6482114

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

Structural Information

Molecular Formula
C18H25N3S
SMILES
CCCCSC1=NN=C(N1C2CCCCC2)C3=CC=CC=C3
InChI
InChI=1S/C18H25N3S/c1-2-3-14-22-18-20-19-17(15-10-6-4-7-11-15)21(18)16-12-8-5-9-13-16/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3
InChIKey
HUSYHSJABZAZRQ-UHFFFAOYSA-N
Compound name
3-butylsulfanyl-4-cyclohexyl-5-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.1769 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.18418 175.4
[M+Na]+ 338.16612 181.3
[M-H]- 314.16962 180.2
[M+NH4]+ 333.21072 188.1
[M+K]+ 354.14006 175.4
[M+H-H2O]+ 298.17416 165.3
[M+HCOO]- 360.17510 187.7
[M+CH3COO]- 374.19075 184.6
[M+Na-2H]- 336.15157 173.4
[M]+ 315.17635 174.5
[M]- 315.17745 174.5
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.