CID 5275488

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

Structural Information

Molecular Formula
C21H25N5O2S2
SMILES
CC(C1=NN=C(N1C2CCCCC2)SCC(=O)NC3=NC=CS3)OC4=CC=CC=C4
InChI
InChI=1S/C21H25N5O2S2/c1-15(28-17-10-6-3-7-11-17)19-24-25-21(26(19)16-8-4-2-5-9-16)30-14-18(27)23-20-22-12-13-29-20/h3,6-7,10-13,15-16H,2,4-5,8-9,14H2,1H3,(H,22,23,27)
InChIKey
NUWMQSBNFDJEFH-UHFFFAOYSA-N
Compound name
2-[[4-cyclohexyl-5-(1-phenoxyethyl)-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

443.14496 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.15224 197.7
[M+Na]+ 466.13418 203.9
[M-H]- 442.13768 205.6
[M+NH4]+ 461.17878 205.6
[M+K]+ 482.10812 198.0
[M+H-H2O]+ 426.14222 188.8
[M+HCOO]- 488.14316 206.5
[M+CH3COO]- 502.15881 205.4
[M+Na-2H]- 464.11963 193.7
[M]+ 443.14441 200.0
[M]- 443.14551 200.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.