CID 16447970

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

Structural Information

Molecular Formula
C19H21N5O2S
SMILES
CCOC1=CC=C(C=C1)/C=N/NN2C(=NNC2=S)C3=CC=C(C=C3)OCC
InChI
InChI=1S/C19H21N5O2S/c1-3-25-16-9-5-14(6-10-16)13-20-23-24-18(21-22-19(24)27)15-7-11-17(12-8-15)26-4-2/h5-13,23H,3-4H2,1-2H3,(H,22,27)/b20-13+
InChIKey
HBXMSIVTDNVQDJ-DEDYPNTBSA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.1416 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14888 189.4
[M+Na]+ 406.13082 197.8
[M-H]- 382.13432 196.0
[M+NH4]+ 401.17542 199.0
[M+K]+ 422.10476 190.5
[M+H-H2O]+ 366.13886 178.9
[M+HCOO]- 428.13980 208.2
[M+CH3COO]- 442.15545 220.9
[M+Na-2H]- 404.11627 190.6
[M]+ 383.14105 193.6
[M]- 383.14215 193.6
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.