CID 16448012

4-(pentyloxy)benzaldehyde [3-(4-ethoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]hydrazone

Structural Information

Molecular Formula
C22H27N5O2S
SMILES
CCCCCOC1=CC=C(C=C1)/C=N/NN2C(=NNC2=S)C3=CC=C(C=C3)OCC
InChI
InChI=1S/C22H27N5O2S/c1-3-5-6-15-29-20-11-7-17(8-12-20)16-23-26-27-21(24-25-22(27)30)18-9-13-19(14-10-18)28-4-2/h7-14,16,26H,3-6,15H2,1-2H3,(H,25,30)/b23-16+
InChIKey
PVKFYGAYKQBFDD-XQNSMLJCSA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2E)-2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.18854 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.19582 203.3
[M+Na]+ 448.17776 215.3
[M+NH4]+ 443.22236 208.5
[M+K]+ 464.15170 206.9
[M-H]- 424.18126 207.9
[M+Na-2H]- 446.16321 210.5
[M]+ 425.18799 206.5
[M]- 425.18909 206.5
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.