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]+ 396.148876 193.6
[M+Na]+ 418.130818 202.0
[M-H]- 394.134324 200.1
[M+NH4]+ 413.175423 202.7
[M+K]+ 434.104758 193.8
[M+H-H2O]+ 378.138860 183.0
[M+HCOO]- 440.139801 212.2
[M+CH3COO]- 454.155451 222.5
[M+Na-2H]- 416.116266 194.2
[M]+ 395.14105142 197.4
[M]- 395.14214858 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.