CID 6886312

308096-09-5

Structural Information

Molecular Formula
C21H23N5O3S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C(=C/C2=CC=CO2)/C)C3=CC=C(C=C3)OC
InChI
InChI=1S/C21H23N5O3S/c1-4-26-20(16-7-9-17(28-3)10-8-16)24-25-21(26)30-14-19(27)23-22-13-15(2)12-18-6-5-11-29-18/h5-13H,4,14H2,1-3H3,(H,23,27)/b15-12+,22-13+
InChIKey
WASAMTNSMJHMQF-LJMWNDBKSA-N
Compound name
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.15216 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.15944 201.6
[M+Na]+ 448.14138 212.1
[M+NH4]+ 443.18598 205.9
[M+K]+ 464.11532 208.1
[M-H]- 424.14488 206.3
[M+Na-2H]- 446.12683 207.4
[M]+ 425.15161 204.5
[M]- 425.15271 204.5
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.