CID 6184131

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

Structural Information

Molecular Formula
C19H21N5O3S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=C(C=CC(=C3)OC)OC
InChI
InChI=1S/C19H21N5O3S/c1-4-27-15-7-5-13(6-8-15)18-21-22-19(28)24(18)23-20-12-14-11-16(25-2)9-10-17(14)26-3/h5-12,23H,4H2,1-3H3,(H,22,28)/b20-12+
InChIKey
LAOFGZFESCMAPT-UDWIEESQSA-N
Compound name
4-[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.1365 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.14378 194.7
[M+Na]+ 422.12572 207.1
[M+NH4]+ 417.17032 199.8
[M+K]+ 438.09966 200.1
[M-H]- 398.12922 199.0
[M+Na-2H]- 420.11117 201.9
[M]+ 399.13595 197.9
[M]- 399.13705 197.9
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.