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 190.9
[M+Na]+ 431.07602 201.2
[M-H]- 407.07952 195.4
[M+NH4]+ 426.12062 200.4
[M+K]+ 447.04996 195.6
[M+H-H2O]+ 391.08406 179.9
[M+HCOO]- 453.08500 205.0
[M+CH3COO]- 467.10065 219.9
[M+Na-2H]- 429.06147 189.2
[M]+ 408.08625 194.1
[M]- 408.08735 194.1
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.