CID 6878425

497920-37-3

Structural Information

Molecular Formula
C21H24N4O2S
SMILES
CCCCCOC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3OC
InChI
InChI=1S/C21H24N4O2S/c1-3-4-7-14-27-17-12-10-16(11-13-17)15-22-25-20(23-24-21(25)28)18-8-5-6-9-19(18)26-2/h5-6,8-13,15H,3-4,7,14H2,1-2H3,(H,24,28)/b22-15+
InChIKey
PGBHFXMTYKXYSJ-PXLXIMEGSA-N
Compound name
3-(2-methoxyphenyl)-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

396.162 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16928 195.2
[M+Na]+ 419.15122 203.7
[M-H]- 395.15472 201.5
[M+NH4]+ 414.19582 204.7
[M+K]+ 435.12516 196.1
[M+H-H2O]+ 379.15926 184.7
[M+HCOO]- 441.16020 212.4
[M+CH3COO]- 455.17585 221.6
[M+Na-2H]- 417.13667 194.4
[M]+ 396.16145 200.8
[M]- 396.16255 200.8
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.