CID 6879249

613249-77-7

Structural Information

Molecular Formula
C20H22N4O3S
SMILES
CCOC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)OCC)OC
InChI
InChI=1S/C20H22N4O3S/c1-4-26-16-8-6-7-15(12-16)19-22-23-20(28)24(19)21-13-14-9-10-17(27-5-2)18(11-14)25-3/h6-13H,4-5H2,1-3H3,(H,23,28)/b21-13+
InChIKey
CWGABTNNPOQIED-FYJGNVAPSA-N
Compound name
4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.14127 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14855 196.0
[M+Na]+ 421.13049 209.6
[M+NH4]+ 416.17509 201.5
[M+K]+ 437.10443 201.8
[M-H]- 397.13399 200.1
[M+Na-2H]- 419.11594 203.2
[M]+ 398.14072 199.4
[M]- 398.14182 199.4
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.