CID 1386481

N-(3-fluorophenyl)-2-{[4-(4-methylphenyl)-5-(pyridin-4-yl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide

Structural Information

Molecular Formula
C22H18FN5OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC(=CC=C3)F)C4=CC=NC=C4
InChI
InChI=1S/C22H18FN5OS/c1-15-5-7-19(8-6-15)28-21(16-9-11-24-12-10-16)26-27-22(28)30-14-20(29)25-18-4-2-3-17(23)13-18/h2-13H,14H2,1H3,(H,25,29)
InChIKey
BOMMQOPRZMZALK-UHFFFAOYSA-N
Compound name
N-(3-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.1216 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.12888 197.6
[M+Na]+ 442.11082 206.7
[M-H]- 418.11432 204.7
[M+NH4]+ 437.15542 204.1
[M+K]+ 458.08476 197.9
[M+H-H2O]+ 402.11886 185.1
[M+HCOO]- 464.11980 211.9
[M+CH3COO]- 478.13545 206.0
[M+Na-2H]- 440.09627 197.2
[M]+ 419.12105 199.2
[M]- 419.12215 199.2
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.