CID 6878505

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

Structural Information

Molecular Formula
C20H22N4O2S
SMILES
CCCOC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)OCC
InChI
InChI=1S/C20H22N4O2S/c1-3-12-26-17-10-8-15(9-11-17)14-21-24-19(22-23-20(24)27)16-6-5-7-18(13-16)25-4-2/h5-11,13-14H,3-4,12H2,1-2H3,(H,23,27)/b21-14+
InChIKey
BCKAFMORSAZSIL-KGENOOAVSA-N
Compound name
3-(3-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.14636 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.15364 191.1
[M+Na]+ 405.13558 200.1
[M-H]- 381.13908 197.6
[M+NH4]+ 400.18018 201.2
[M+K]+ 421.10952 192.7
[M+H-H2O]+ 365.14362 180.8
[M+HCOO]- 427.14456 208.6
[M+CH3COO]- 441.16021 218.7
[M+Na-2H]- 403.12103 190.7
[M]+ 382.14581 196.4
[M]- 382.14691 196.4
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.