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]+ 411.18492 199.3
[M+Na]+ 433.16686 207.4
[M-H]- 409.17036 205.4
[M+NH4]+ 428.21146 208.2
[M+K]+ 449.14080 199.5
[M+H-H2O]+ 393.17490 188.6
[M+HCOO]- 455.17584 216.1
[M+CH3COO]- 469.19149 224.5
[M+Na-2H]- 431.15231 198.0
[M]+ 410.17709 205.2
[M]- 410.17819 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.