CID 1992873

618412-05-8

Structural Information

Molecular Formula
C23H22N4O2S2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3)C4=CC=CS4
InChI
InChI=1S/C23H22N4O2S2/c1-2-27-22(20-9-6-14-30-20)25-26-23(27)31-16-21(28)24-18-10-12-19(13-11-18)29-15-17-7-4-3-5-8-17/h3-14H,2,15-16H2,1H3,(H,24,28)
InChIKey
HKQNBUACBNHDQX-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.1184 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.12568 200.8
[M+Na]+ 473.10762 214.5
[M+NH4]+ 468.15222 207.8
[M+K]+ 489.08156 206.1
[M-H]- 449.11112 207.6
[M+Na-2H]- 471.09307 210.6
[M]+ 450.11785 205.6
[M]- 450.11895 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.