CID 135630496

613249-74-4

Structural Information

Molecular Formula
C20H20N4O2S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=CC(=C3O)CC=C
InChI
InChI=1S/C20H20N4O2S/c1-3-7-14-8-5-10-16(18(14)25)13-21-24-19(22-23-20(24)27)15-9-6-11-17(12-15)26-4-2/h3,5-6,8-13,25H,1,4,7H2,2H3,(H,23,27)/b21-13+
InChIKey
XQACJWLTELTXCE-FYJGNVAPSA-N
Compound name
3-(3-ethoxyphenyl)-4-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1307 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.13798 191.2
[M+Na]+ 403.11992 200.8
[M-H]- 379.12342 196.8
[M+NH4]+ 398.16452 200.8
[M+K]+ 419.09386 192.0
[M+H-H2O]+ 363.12796 181.5
[M+HCOO]- 425.12890 207.3
[M+CH3COO]- 439.14455 217.0
[M+Na-2H]- 401.10537 189.7
[M]+ 380.13015 194.4
[M]- 380.13125 194.4
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.