CID 3438821

618439-52-4

Structural Information

Molecular Formula
C18H15F3N4OS
SMILES
CC1=NN=C(N1C2=CC=CC(=C2)C(F)(F)F)SCC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C18H15F3N4OS/c1-12-23-24-17(27-11-16(26)22-14-7-3-2-4-8-14)25(12)15-9-5-6-13(10-15)18(19,20)21/h2-10H,11H2,1H3,(H,22,26)
InChIKey
PQAGCYYYKKVUFH-UHFFFAOYSA-N
Compound name
2-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.09186 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.09914 187.5
[M+Na]+ 415.08108 196.7
[M-H]- 391.08458 190.3
[M+NH4]+ 410.12568 196.9
[M+K]+ 431.05502 189.4
[M+H-H2O]+ 375.08912 175.3
[M+HCOO]- 437.09006 199.6
[M+CH3COO]- 451.10571 218.7
[M+Na-2H]- 413.06653 187.2
[M]+ 392.09131 187.0
[M]- 392.09241 187.0
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.