CID 6482112

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

Structural Information

Molecular Formula
C16H21N3S
SMILES
CCSC1=NN=C(N1C2CCCCC2)C3=CC=CC=C3
InChI
InChI=1S/C16H21N3S/c1-2-20-16-18-17-15(13-9-5-3-6-10-13)19(16)14-11-7-4-8-12-14/h3,5-6,9-10,14H,2,4,7-8,11-12H2,1H3
InChIKey
RUBBCXKVTNAKJP-UHFFFAOYSA-N
Compound name
4-cyclohexyl-3-ethylsulfanyl-5-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.14563 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.15291 167.0
[M+Na]+ 310.13485 173.8
[M-H]- 286.13835 172.2
[M+NH4]+ 305.17945 180.9
[M+K]+ 326.10879 168.4
[M+H-H2O]+ 270.14289 157.3
[M+HCOO]- 332.14383 180.0
[M+CH3COO]- 346.15948 177.1
[M+Na-2H]- 308.12030 166.0
[M]+ 287.14508 165.5
[M]- 287.14618 165.5
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.