CID 16447980

2,4-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=C(C=C3)OC)OC
InChI
InChI=1S/C19H21N5O3S/c1-4-27-15-8-5-13(6-9-15)18-21-22-19(28)24(18)23-20-12-14-7-10-16(25-2)11-17(14)26-3/h5-12,23H,4H2,1-3H3,(H,22,28)/b20-12+
InChIKey
PQHDYDDZXJKFNZ-UDWIEESQSA-N
Compound name
4-[(2E)-2-[(2,4-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 193.1
[M+Na]+ 422.12572 202.0
[M-H]- 398.12922 200.1
[M+NH4]+ 417.17032 202.2
[M+K]+ 438.09966 195.4
[M+H-H2O]+ 382.13376 182.7
[M+HCOO]- 444.13470 212.0
[M+CH3COO]- 458.15035 224.4
[M+Na-2H]- 420.11117 193.8
[M]+ 399.13595 199.1
[M]- 399.13705 199.1
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.