CID 9553306

5-(3-ethoxyphenyl)-4-((4-(pentyloxy)benzylidene)amino)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C22H26N4O2S
SMILES
CCCCCOC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)OCC
InChI
InChI=1S/C22H26N4O2S/c1-3-5-6-14-28-19-12-10-17(11-13-19)16-23-26-21(24-25-22(26)29)18-8-7-9-20(15-18)27-4-2/h7-13,15-16H,3-6,14H2,1-2H3,(H,25,29)/b23-16+
InChIKey
CJWWPLUVVLNJPN-XQNSMLJCSA-N
Compound name
3-(3-ethoxyphenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.17764 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.184916 199.3
[M+Na]+ 433.166858 207.4
[M-H]- 409.170364 205.4
[M+NH4]+ 428.211463 208.2
[M+K]+ 449.140798 199.5
[M+H-H2O]+ 393.174900 188.6
[M+HCOO]- 455.175841 216.1
[M+CH3COO]- 469.191491 224.5
[M+Na-2H]- 431.152306 198.0
[M]+ 410.17709142 205.2
[M]- 410.17818858 205.2
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.