CID 1319383

Zinc01148395

Structural Information

Molecular Formula
C18H17FN4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3F)C
InChI
InChI=1S/C18H17FN4OS/c1-12-7-9-14(10-8-12)23-13(2)21-22-18(23)25-11-17(24)20-16-6-4-3-5-15(16)19/h3-10H,11H2,1-2H3,(H,20,24)
InChIKey
PHYMGFYUWFHLPY-UHFFFAOYSA-N
Compound name
N-(2-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.11072 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.11800 182.0
[M+Na]+ 379.09994 191.6
[M-H]- 355.10344 187.6
[M+NH4]+ 374.14454 193.2
[M+K]+ 395.07388 184.6
[M+H-H2O]+ 339.10798 171.3
[M+HCOO]- 401.10892 197.7
[M+CH3COO]- 415.12457 192.1
[M+Na-2H]- 377.08539 181.0
[M]+ 356.11017 184.5
[M]- 356.11127 184.5
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.