CID 6880222

478257-40-8

Structural Information

Molecular Formula
C17H13F3N4OS
SMILES
COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C17H13F3N4OS/c1-25-14-5-3-2-4-13(14)15-22-23-16(26)24(15)21-10-11-6-8-12(9-7-11)17(18,19)20/h2-10H,1H3,(H,23,26)/b21-10+
InChIKey
AFMQRGSDKCZJRK-UFFVCSGVSA-N
Compound name
3-(2-methoxyphenyl)-4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.0762 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.08348 184.1
[M+Na]+ 401.06542 194.4
[M+NH4]+ 396.11002 188.1
[M+K]+ 417.03936 188.1
[M-H]- 377.06892 183.5
[M+Na-2H]- 399.05087 190.0
[M]+ 378.07565 185.5
[M]- 378.07675 185.5
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.