CID 3852108

N-cyclohexyl-2-{[4-(4-methoxyphenyl)-5-(phenoxymethyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide

Structural Information

Molecular Formula
C24H28N4O3S
SMILES
COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3CCCCC3)COC4=CC=CC=C4
InChI
InChI=1S/C24H28N4O3S/c1-30-20-14-12-19(13-15-20)28-22(16-31-21-10-6-3-7-11-21)26-27-24(28)32-17-23(29)25-18-8-4-2-5-9-18/h3,6-7,10-15,18H,2,4-5,8-9,16-17H2,1H3,(H,25,29)
InChIKey
NSGLFPKVWYZMDD-UHFFFAOYSA-N
Compound name
N-cyclohexyl-2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1882 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.19548 206.6
[M+Na]+ 475.17742 218.4
[M+NH4]+ 470.22202 212.6
[M+K]+ 491.15136 210.8
[M-H]- 451.18092 212.7
[M+Na-2H]- 473.16287 215.0
[M]+ 452.18765 210.3
[M]- 452.18875 210.3
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.