CID 6878221

4-{(e)-[({[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetyl)hydrazono]methyl}-2-methoxyphenyl acetate

Structural Information

Molecular Formula
C23H25N5O5S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C2=CC(=C(C=C2)OC(=O)C)OC)C3=CC=C(C=C3)OC
InChI
InChI=1S/C23H25N5O5S/c1-5-28-22(17-7-9-18(31-3)10-8-17)26-27-23(28)34-14-21(30)25-24-13-16-6-11-19(33-15(2)29)20(12-16)32-4/h6-13H,5,14H2,1-4H3,(H,25,30)/b24-13+
InChIKey
TUMAPANTSIMMHO-ZMOGYAJESA-N
Compound name
[4-[(E)-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.15765 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.16493 215.2
[M+Na]+ 506.14687 225.6
[M+NH4]+ 501.19147 218.2
[M+K]+ 522.12081 220.2
[M-H]- 482.15037 218.2
[M+Na-2H]- 504.13232 220.7
[M]+ 483.15710 217.5
[M]- 483.15820 217.5
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.