CID 1984225

578757-87-6

Structural Information

Molecular Formula
C22H17F2N5OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)F)F)C4=CC=NC=C4
InChI
InChI=1S/C22H17F2N5OS/c1-14-2-5-17(6-3-14)29-21(15-8-10-25-11-9-15)27-28-22(29)31-13-20(30)26-19-7-4-16(23)12-18(19)24/h2-12H,13H2,1H3,(H,26,30)
InChIKey
XAOQORDOGWCWMM-UHFFFAOYSA-N
Compound name
N-(2,4-difluorophenyl)-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

437.11218 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.119456 200.9
[M+Na]+ 460.101398 210.9
[M-H]- 436.104904 207.1
[M+NH4]+ 455.146003 206.9
[M+K]+ 476.075338 201.6
[M+H-H2O]+ 420.109440 187.7
[M+HCOO]- 482.110381 214.1
[M+CH3COO]- 496.126031 209.0
[M+Na-2H]- 458.086846 199.2
[M]+ 437.11163142 202.1
[M]- 437.11272858 202.1
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.