CID 1045792

442668-06-6

Structural Information

Molecular Formula
C17H14ClFN4OS2
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)F)Cl)C3=CC=CS3
InChI
InChI=1S/C17H14ClFN4OS2/c1-2-7-23-16(14-4-3-8-25-14)21-22-17(23)26-10-15(24)20-11-5-6-13(19)12(18)9-11/h2-6,8-9H,1,7,10H2,(H,20,24)
InChIKey
DLSCARQYTMSACM-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-fluorophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

408.02817 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.03545 189.3
[M+Na]+ 431.01739 201.6
[M-H]- 407.02089 195.9
[M+NH4]+ 426.06199 202.0
[M+K]+ 446.99133 192.8
[M+H-H2O]+ 391.02543 181.2
[M+HCOO]- 453.02637 198.1
[M+CH3COO]- 467.04202 199.6
[M+Na-2H]- 429.00284 184.9
[M]+ 408.02762 196.3
[M]- 408.02872 196.3
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.