CID 1983580

562046-16-6

Structural Information

Molecular Formula
C16H14ClFN4OS2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)F)Cl)C3=CC=CS3
InChI
InChI=1S/C16H14ClFN4OS2/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
GSDJIJRLVNPRPA-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-fluorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.02817 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.03545 184.8
[M+Na]+ 419.01739 197.4
[M-H]- 395.02089 191.6
[M+NH4]+ 414.06199 198.1
[M+K]+ 434.99133 189.4
[M+H-H2O]+ 379.02543 177.0
[M+HCOO]- 441.02637 193.9
[M+CH3COO]- 455.04202 195.6
[M+Na-2H]- 417.00284 181.0
[M]+ 396.02762 192.2
[M]- 396.02872 192.2
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.