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 198.1
[M+Na]+ 465.03704 209.6
[M-H]- 441.04054 202.8
[M+NH4]+ 460.08164 207.3
[M+K]+ 481.01098 202.7
[M+H-H2O]+ 425.04508 187.4
[M+HCOO]- 487.04602 207.4
[M+CH3COO]- 501.06167 224.5
[M+Na-2H]- 463.02249 195.2
[M]+ 442.04727 203.6
[M]- 442.04837 203.6
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.