CID 5275491

2-[[4-cyclohexyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-n-thiazol-2-yl-acetamide

Structural Information

Molecular Formula
C22H27N5O2S2
SMILES
CC1=CC=C(C=C1)OC(C)C2=NN=C(N2C3CCCCC3)SCC(=O)NC4=NC=CS4
InChI
InChI=1S/C22H27N5O2S2/c1-15-8-10-18(11-9-15)29-16(2)20-25-26-22(27(20)17-6-4-3-5-7-17)31-14-19(28)24-21-23-12-13-30-21/h8-13,16-17H,3-7,14H2,1-2H3,(H,23,24,28)
InChIKey
ILDAAMJCHJGQIW-UHFFFAOYSA-N
Compound name
2-[[4-cyclohexyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

457.1606 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.16788 202.6
[M+Na]+ 480.14982 209.1
[M-H]- 456.15332 210.7
[M+NH4]+ 475.19442 210.2
[M+K]+ 496.12376 202.9
[M+H-H2O]+ 440.15786 193.8
[M+HCOO]- 502.15880 211.0
[M+CH3COO]- 516.17445 210.1
[M+Na-2H]- 478.13527 197.4
[M]+ 457.16005 205.6
[M]- 457.16115 205.6
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.