CID 1852542

573939-18-1

Structural Information

Molecular Formula
C16H14ClFN4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)F)Cl)C3=CC=CO3
InChI
InChI=1S/C16H14ClFN4O2S/c1-2-22-15(13-4-3-7-24-13)20-21-16(22)25-9-14(23)19-10-5-6-12(18)11(17)8-10/h3-8H,2,9H2,1H3,(H,19,23)
InChIKey
OHJWEYPXTAVPLK-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-fluorophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.051 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.05828 184.5
[M+Na]+ 403.04022 196.5
[M-H]- 379.04372 191.9
[M+NH4]+ 398.08482 196.4
[M+K]+ 419.01416 190.8
[M+H-H2O]+ 363.04826 175.5
[M+HCOO]- 425.04920 198.0
[M+CH3COO]- 439.06485 195.8
[M+Na-2H]- 401.02567 182.4
[M]+ 380.05045 192.7
[M]- 380.05155 192.7
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.