CID 5275485

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

Structural Information

Molecular Formula
C22H21N5O2S2
SMILES
CC1=CC=C(C=C1)OC(C)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=NC=CS4
InChI
InChI=1S/C22H21N5O2S2/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/h3-13,16H,14H2,1-2H3,(H,23,24,28)
InChIKey
ZIUIALMOHYSGGI-UHFFFAOYSA-N
Compound name
2-[[5-[1-(4-methylphenoxy)ethyl]-4-phenyl-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

451.11368 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.12096 201.5
[M+Na]+ 474.10290 211.0
[M-H]- 450.10640 210.9
[M+NH4]+ 469.14750 209.5
[M+K]+ 490.07684 204.0
[M+H-H2O]+ 434.11094 192.8
[M+HCOO]- 496.11188 213.9
[M+CH3COO]- 510.12753 210.5
[M+Na-2H]- 472.08835 198.7
[M]+ 451.11313 208.3
[M]- 451.11423 208.3
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.