CID 16447998

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

Structural Information

Molecular Formula
C20H23N5O3S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC(=C(C=C3)OCC)OC
InChI
InChI=1S/C20H23N5O3S/c1-4-27-16-9-7-15(8-10-16)19-22-23-20(29)25(19)24-21-13-14-6-11-17(28-5-2)18(12-14)26-3/h6-13,24H,4-5H2,1-3H3,(H,23,29)/b21-13+
InChIKey
HYYLHDPVXDODMM-FYJGNVAPSA-N
Compound name
4-[(2E)-2-[(4-ethoxy-3-methoxyphenyl)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

413.15216 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.15944 197.2
[M+Na]+ 436.14138 205.6
[M-H]- 412.14488 204.0
[M+NH4]+ 431.18598 205.7
[M+K]+ 452.11532 198.8
[M+H-H2O]+ 396.14942 186.6
[M+HCOO]- 458.15036 215.7
[M+CH3COO]- 472.16601 227.3
[M+Na-2H]- 434.12683 197.4
[M]+ 413.15161 203.5
[M]- 413.15271 203.5
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.