CID 3708373

577770-76-4

Structural Information

Molecular Formula
C18H14ClF3N4O2S
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)C3=CC=CO3
InChI
InChI=1S/C18H14ClF3N4O2S/c1-2-7-26-16(14-4-3-8-28-14)24-25-17(26)29-10-15(27)23-11-5-6-13(19)12(9-11)18(20,21)22/h2-6,8-9H,1,7,10H2,(H,23,27)
InChIKey
UYQKKRFHYUXPFJ-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.04782 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.05510 197.9
[M+Na]+ 465.03704 207.2
[M+NH4]+ 460.08164 200.9
[M+K]+ 481.01098 203.3
[M-H]- 441.04054 197.2
[M+Na-2H]- 463.02249 201.4
[M]+ 442.04727 199.2
[M]- 442.04837 199.2
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.