CID 5010275

618415-13-7

Structural Information

Molecular Formula
C17H15ClFN5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)F)Cl)C3=CC=CC=N3
InChI
InChI=1S/C17H15ClFN5OS/c1-2-24-16(14-5-3-4-8-20-14)22-23-17(24)26-10-15(25)21-11-6-7-13(19)12(18)9-11/h3-9H,2,10H2,1H3,(H,21,25)
InChIKey
BUARZXFNSVJRBU-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-fluorophenyl)-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.067 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.07428 186.5
[M+Na]+ 414.05622 197.0
[M-H]- 390.05972 190.7
[M+NH4]+ 409.10082 195.7
[M+K]+ 430.03016 188.8
[M+H-H2O]+ 374.06426 175.5
[M+HCOO]- 436.06520 196.5
[M+CH3COO]- 450.08085 195.8
[M+Na-2H]- 412.04167 185.5
[M]+ 391.06645 191.0
[M]- 391.06755 191.0
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.