CID 4386941

442672-36-8

Structural Information

Molecular Formula
C17H15FN4O2S
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2F)C3=CC=CO3
InChI
InChI=1S/C17H15FN4O2S/c1-2-9-22-16(14-8-5-10-24-14)20-21-17(22)25-11-15(23)19-13-7-4-3-6-12(13)18/h2-8,10H,1,9,11H2,(H,19,23)
InChIKey
HFJDFFXNAWHTFG-UHFFFAOYSA-N
Compound name
N-(2-fluorophenyl)-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

2
References

0
Patents

358.08997 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.09725 181.0
[M+Na]+ 381.07919 191.5
[M-H]- 357.08269 188.0
[M+NH4]+ 376.12379 192.6
[M+K]+ 397.05313 186.3
[M+H-H2O]+ 341.08723 171.4
[M+HCOO]- 403.08817 199.1
[M+CH3COO]- 417.10382 192.1
[M+Na-2H]- 379.06464 179.7
[M]+ 358.08942 186.5
[M]- 358.09052 186.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.