CID 9667398

478256-44-9

Structural Information

Molecular Formula
C21H24N4OS
SMILES
CCCCCOC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC(=C3)C
InChI
InChI=1S/C21H24N4OS/c1-3-4-5-13-26-19-11-9-17(10-12-19)15-22-25-20(23-24-21(25)27)18-8-6-7-16(2)14-18/h6-12,14-15H,3-5,13H2,1-2H3,(H,24,27)/b22-15+
InChIKey
LFFUHOUFVQWCEG-PXLXIMEGSA-N
Compound name
3-(3-methylphenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.16708 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.17436 192.9
[M+Na]+ 403.15630 207.0
[M+NH4]+ 398.20090 199.4
[M+K]+ 419.13024 197.7
[M-H]- 379.15980 197.8
[M+Na-2H]- 401.14175 201.0
[M]+ 380.16653 196.7
[M]- 380.16763 196.7
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.