CID 1981216

578753-48-7

Structural Information

Molecular Formula
C23H20N4O2S2
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3)C4=CC=CS4
InChI
InChI=1S/C23H20N4O2S2/c1-2-14-27-22(20-9-6-15-30-20)25-26-23(27)31-16-21(28)24-17-10-12-19(13-11-17)29-18-7-4-3-5-8-18/h2-13,15H,1,14,16H2,(H,24,28)
InChIKey
OICWKGRMSLIJGC-UHFFFAOYSA-N
Compound name
N-(4-phenoxyphenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.10278 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.11006 203.7
[M+Na]+ 471.09200 213.5
[M-H]- 447.09550 214.0
[M+NH4]+ 466.13660 213.2
[M+K]+ 487.06594 205.3
[M+H-H2O]+ 431.10004 195.0
[M+HCOO]- 493.10098 218.2
[M+CH3COO]- 507.11663 213.0
[M+Na-2H]- 469.07745 201.1
[M]+ 448.10223 210.1
[M]- 448.10333 210.1
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.