CID 6861350

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

Structural Information

Molecular Formula
C19H20N4O2S
SMILES
CCOC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)OCC
InChI
InChI=1S/C19H20N4O2S/c1-3-24-16-10-8-14(9-11-16)13-20-23-18(21-22-19(23)26)15-6-5-7-17(12-15)25-4-2/h5-13H,3-4H2,1-2H3,(H,22,26)/b20-13+
InChIKey
DIUPFBUMNAKJGS-DEDYPNTBSA-N
Compound name
3-(3-ethoxyphenyl)-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.1307 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.137976 187.0
[M+Na]+ 391.119918 196.4
[M-H]- 367.123424 193.7
[M+NH4]+ 386.164523 197.6
[M+K]+ 407.093858 189.2
[M+H-H2O]+ 351.127960 176.8
[M+HCOO]- 413.128901 204.8
[M+CH3COO]- 427.144551 215.8
[M+Na-2H]- 389.105366 187.1
[M]+ 368.13015142 191.9
[M]- 368.13124858 191.9
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.