CID 1264897

618412-60-5

Structural Information

Molecular Formula
C17H14ClF3N4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)C3=CC=CO3
InChI
InChI=1S/C17H14ClF3N4O2S/c1-2-25-15(13-4-3-7-27-13)23-24-16(25)28-9-14(26)22-10-5-6-12(18)11(8-10)17(19,20)21/h3-8H,2,9H2,1H3,(H,22,26)
InChIKey
CCKWIHYYWSZFLD-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.04782 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.05510 193.7
[M+Na]+ 453.03704 205.5
[M-H]- 429.04054 198.6
[M+NH4]+ 448.08164 203.6
[M+K]+ 469.01098 199.4
[M+H-H2O]+ 413.04508 183.3
[M+HCOO]- 475.04602 203.2
[M+CH3COO]- 489.06167 222.4
[M+Na-2H]- 451.02249 191.4
[M]+ 430.04727 199.7
[M]- 430.04837 199.7
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.