CID 3852108

539808-34-9

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]+ 453.195476 206.1
[M+Na]+ 475.177418 209.6
[M-H]- 451.180924 213.9
[M+NH4]+ 470.222023 211.9
[M+K]+ 491.151358 203.6
[M+H-H2O]+ 435.185460 194.3
[M+HCOO]- 497.186401 218.4
[M+CH3COO]- 511.202051 212.7
[M+Na-2H]- 473.162866 203.8
[M]+ 452.18765142 207.0
[M]- 452.18874858 207.0
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.