CID 1841212

573938-01-9

Structural Information

Molecular Formula
C25H23N5O2S
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3)C4=CC=CC=N4
InChI
InChI=1S/C25H23N5O2S/c1-2-16-30-24(22-10-6-7-15-26-22)28-29-25(30)33-18-23(31)27-20-11-13-21(14-12-20)32-17-19-8-4-3-5-9-19/h2-15H,1,16-18H2,(H,27,31)
InChIKey
OEDHQBOIHILJKA-UHFFFAOYSA-N
Compound name
N-(4-phenylmethoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.15726 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.16454 208.0
[M+Na]+ 480.14648 222.7
[M+NH4]+ 475.19108 213.4
[M+K]+ 496.12042 213.8
[M-H]- 456.14998 214.1
[M+Na-2H]- 478.13193 218.5
[M]+ 457.15671 212.2
[M]- 457.15781 212.2
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.