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 215.1
[M+Na]+ 506.14687 221.4
[M-H]- 482.15037 223.0
[M+NH4]+ 501.19147 220.9
[M+K]+ 522.12081 217.1
[M+H-H2O]+ 466.15491 203.9
[M+HCOO]- 528.15585 232.6
[M+CH3COO]- 542.17150 242.2
[M+Na-2H]- 504.13232 213.0
[M]+ 483.15710 224.8
[M]- 483.15820 224.8
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.