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 192.3
[M+Na]+ 403.11992 205.9
[M+NH4]+ 398.16452 197.7
[M+K]+ 419.09386 197.8
[M-H]- 379.12342 196.1
[M+Na-2H]- 401.10537 199.2
[M]+ 380.13015 195.6
[M]- 380.13125 195.6
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.