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 194.7
[M+Na]+ 421.13049 204.2
[M-H]- 397.13399 201.6
[M+NH4]+ 416.17509 204.2
[M+K]+ 437.10443 197.4
[M+H-H2O]+ 381.13853 184.4
[M+HCOO]- 443.13947 212.3
[M+CH3COO]- 457.15512 222.1
[M+Na-2H]- 419.11594 193.8
[M]+ 398.14072 201.7
[M]- 398.14182 201.7
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.