CID 6482104

4-cyclohexyl-3-phenyl-5-(4-pyrrolidin-1-ylbut-2-ynylsulfanyl)-1,2,4-triazole

Structural Information

Molecular Formula
C22H28N4S
SMILES
C1CCC(CC1)N2C(=NN=C2SCC#CCN3CCCC3)C4=CC=CC=C4
InChI
InChI=1S/C22H28N4S/c1-3-11-19(12-4-1)21-23-24-22(26(21)20-13-5-2-6-14-20)27-18-10-9-17-25-15-7-8-16-25/h1,3-4,11-12,20H,2,5-8,13-18H2
InChIKey
UJDPXRXOPKUAAI-UHFFFAOYSA-N
Compound name
4-cyclohexyl-3-phenyl-5-(4-pyrrolidin-1-ylbut-2-ynylsulfanyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.20346 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.21074 189.3
[M+Na]+ 403.19268 196.4
[M-H]- 379.19618 192.1
[M+NH4]+ 398.23728 197.7
[M+K]+ 419.16662 187.1
[M+H-H2O]+ 363.20072 171.7
[M+HCOO]- 425.20166 193.6
[M+CH3COO]- 439.21731 194.9
[M+Na-2H]- 401.17813 182.1
[M]+ 380.20291 179.9
[M]- 380.20401 179.9
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.