CID 6879906

5-(2-furyl)-4-({(e)-[4-(pentyloxy)phenyl]methylidene}amino)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C18H20N4O2S
SMILES
CCCCCOC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CO3
InChI
InChI=1S/C18H20N4O2S/c1-2-3-4-11-23-15-9-7-14(8-10-15)13-19-22-17(20-21-18(22)25)16-6-5-12-24-16/h5-10,12-13H,2-4,11H2,1H3,(H,21,25)/b19-13+
InChIKey
UGVKLIWWPNMURO-CPNJWEJPSA-N
Compound name
3-(furan-2-yl)-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

356.1307 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13798 183.1
[M+Na]+ 379.11992 193.6
[M-H]- 355.12342 191.3
[M+NH4]+ 374.16452 195.1
[M+K]+ 395.09386 188.1
[M+H-H2O]+ 339.12796 174.2
[M+HCOO]- 401.12890 203.0
[M+CH3COO]- 415.14455 194.5
[M+Na-2H]- 377.10537 182.7
[M]+ 356.13015 190.4
[M]- 356.13125 190.4
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.