CID 6887761

303203-25-0

Structural Information

Molecular Formula
C23H25N5O2S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C(=C/C2=CC=CC=C2)/C)C3=CC=C(C=C3)OC
InChI
InChI=1S/C23H25N5O2S/c1-4-28-22(19-10-12-20(30-3)13-11-19)26-27-23(28)31-16-21(29)25-24-15-17(2)14-18-8-6-5-7-9-18/h5-15H,4,16H2,1-3H3,(H,25,29)/b17-14+,24-15+
InChIKey
MCGOFEXTFQIHEP-RWOQWNJLSA-N
Compound name
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.17288 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.18016 206.3
[M+Na]+ 458.16210 212.2
[M-H]- 434.16560 213.6
[M+NH4]+ 453.20670 214.0
[M+K]+ 474.13604 205.6
[M+H-H2O]+ 418.17014 195.0
[M+HCOO]- 480.17108 223.5
[M+CH3COO]- 494.18673 233.2
[M+Na-2H]- 456.14755 204.8
[M]+ 435.17233 211.3
[M]- 435.17343 211.3
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.