CID 6880095

497921-71-8

Structural Information

Molecular Formula
C18H15F3N4OS
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=CC=C3C(F)(F)F
InChI
InChI=1S/C18H15F3N4OS/c1-2-26-14-8-5-7-12(10-14)16-23-24-17(27)25(16)22-11-13-6-3-4-9-15(13)18(19,20)21/h3-11H,2H2,1H3,(H,24,27)/b22-11+
InChIKey
WNOHDEGETKBXSB-SSDVNMTOSA-N
Compound name
3-(3-ethoxyphenyl)-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.09186 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.09914 188.6
[M+Na]+ 415.08108 199.3
[M-H]- 391.08458 191.7
[M+NH4]+ 410.12568 198.4
[M+K]+ 431.05502 190.7
[M+H-H2O]+ 375.08912 176.5
[M+HCOO]- 437.09006 201.8
[M+CH3COO]- 451.10571 218.4
[M+Na-2H]- 413.06653 188.3
[M]+ 392.09131 188.4
[M]- 392.09241 188.4
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.