CID 2041154

573705-89-2

Structural Information

Molecular Formula
C24H22N4O2S2
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3)C4=CC=CS4
InChI
InChI=1S/C24H22N4O2S2/c1-2-14-28-23(21-9-6-15-31-21)26-27-24(28)32-17-22(29)25-19-10-12-20(13-11-19)30-16-18-7-4-3-5-8-18/h2-13,15H,1,14,16-17H2,(H,25,29)
InChIKey
KKCQFBZPYZQXIN-UHFFFAOYSA-N
Compound name
N-(4-phenylmethoxyphenyl)-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

462.1184 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.12568 207.5
[M+Na]+ 485.10762 216.8
[M-H]- 461.11112 217.6
[M+NH4]+ 480.15222 216.4
[M+K]+ 501.08156 208.4
[M+H-H2O]+ 445.11566 198.6
[M+HCOO]- 507.11660 221.7
[M+CH3COO]- 521.13225 216.4
[M+Na-2H]- 483.09307 204.5
[M]+ 462.11785 214.2
[M]- 462.11895 214.2
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.