CID 6878653

478256-69-8

Structural Information

Molecular Formula
C17H13F3N4OS
SMILES
COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=CC=CC=C3C(F)(F)F
InChI
InChI=1S/C17H13F3N4OS/c1-25-14-9-5-3-7-12(14)15-22-23-16(26)24(15)21-10-11-6-2-4-8-13(11)17(18,19)20/h2-10H,1H3,(H,23,26)/b21-10+
InChIKey
KKTOSJFAFWVHSJ-UFFVCSGVSA-N
Compound name
3-(2-methoxyphenyl)-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

378.0762 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.08348 184.4
[M+Na]+ 401.06542 195.5
[M-H]- 377.06892 187.6
[M+NH4]+ 396.11002 194.7
[M+K]+ 417.03936 187.1
[M+H-H2O]+ 361.07346 172.4
[M+HCOO]- 423.07440 197.9
[M+CH3COO]- 437.09005 215.5
[M+Na-2H]- 399.05087 184.5
[M]+ 378.07565 183.8
[M]- 378.07675 183.8
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.