CID 3473719

618880-00-5

Structural Information

Molecular Formula
C18H15F3N4O2S
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=CC(=C2)C(F)(F)F)C3=CC=CO3
InChI
InChI=1S/C18H15F3N4O2S/c1-2-8-25-16(14-7-4-9-27-14)23-24-17(25)28-11-15(26)22-13-6-3-5-12(10-13)18(19,20)21/h2-7,9-10H,1,8,11H2,(H,22,26)
InChIKey
ISRCBBMOIILRNB-UHFFFAOYSA-N
Compound name
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.0868 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.09408 192.1
[M+Na]+ 431.07602 200.6
[M+NH4]+ 426.12062 195.0
[M+K]+ 447.04996 197.3
[M-H]- 407.07952 191.4
[M+Na-2H]- 429.06147 195.9
[M]+ 408.08625 193.1
[M]- 408.08735 193.1
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.