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]+ 438.11946 199.3
[M+Na]+ 460.10140 213.0
[M+NH4]+ 455.14600 204.2
[M+K]+ 476.07534 205.2
[M-H]- 436.10490 202.9
[M+Na-2H]- 458.08685 208.3
[M]+ 437.11163 202.6
[M]- 437.11273 202.6
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.