CID 16447997

624725-07-1

Structural Information

Molecular Formula
C20H21N5O2S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C=C/C3=CC=CC=C3OC
InChI
InChI=1S/C20H21N5O2S/c1-3-27-17-12-10-16(11-13-17)19-22-23-20(28)25(19)24-21-14-6-8-15-7-4-5-9-18(15)26-2/h4-14,24H,3H2,1-2H3,(H,23,28)/b8-6+,21-14+
InChIKey
IYGKMLALLOCBEX-TYWIRVFISA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2E)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.1416 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.14888 193.6
[M+Na]+ 418.13082 202.0
[M-H]- 394.13432 200.1
[M+NH4]+ 413.17542 202.7
[M+K]+ 434.10476 193.8
[M+H-H2O]+ 378.13886 183.0
[M+HCOO]- 440.13980 212.2
[M+CH3COO]- 454.15545 222.5
[M+Na-2H]- 416.11627 194.2
[M]+ 395.14105 197.4
[M]- 395.14215 197.4
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.