CID 1991225

578722-52-8

Structural Information

Molecular Formula
C23H20FN5OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC(=C(C=C3)C)F)C4=CC=NC=C4
InChI
InChI=1S/C23H20FN5OS/c1-15-3-7-19(8-4-15)29-22(17-9-11-25-12-10-17)27-28-23(29)31-14-21(30)26-18-6-5-16(2)20(24)13-18/h3-13H,14H2,1-2H3,(H,26,30)
InChIKey
MEHSXNNQKRCPFR-UHFFFAOYSA-N
Compound name
N-(3-fluoro-4-methylphenyl)-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

433.13727 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.14455 202.8
[M+Na]+ 456.12649 212.4
[M-H]- 432.12999 210.2
[M+NH4]+ 451.17109 209.1
[M+K]+ 472.10043 203.4
[M+H-H2O]+ 416.13453 190.4
[M+HCOO]- 478.13547 216.8
[M+CH3COO]- 492.15112 211.1
[M+Na-2H]- 454.11194 201.2
[M]+ 433.13672 205.2
[M]- 433.13782 205.2
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.