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 203.2
[M+Na]+ 473.10762 212.7
[M-H]- 449.11112 213.5
[M+NH4]+ 468.15222 212.7
[M+K]+ 489.08156 205.1
[M+H-H2O]+ 433.11566 194.5
[M+HCOO]- 495.11660 217.6
[M+CH3COO]- 509.13225 212.6
[M+Na-2H]- 471.09307 200.7
[M]+ 450.11785 210.3
[M]- 450.11895 210.3
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.