CID 16073584

Chembl211988

Structural Information

Molecular Formula
C18H16ClFN4OS
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)F)C)Cl
InChI
InChI=1S/C18H16ClFN4OS/c1-11-3-8-16(15(19)9-11)21-17(25)10-26-18-23-22-12(2)24(18)14-6-4-13(20)5-7-14/h3-9H,10H2,1-2H3,(H,21,25)
InChIKey
KFXAWRLFQWJVRG-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-methylphenyl)-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.07175 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.07903 188.2
[M+Na]+ 413.06097 199.1
[M-H]- 389.06447 194.0
[M+NH4]+ 408.10557 199.1
[M+K]+ 429.03491 191.0
[M+H-H2O]+ 373.06901 178.1
[M+HCOO]- 435.06995 199.2
[M+CH3COO]- 449.08560 198.1
[M+Na-2H]- 411.04642 186.0
[M]+ 390.07120 193.2
[M]- 390.07230 193.2
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.