CID 1242324

618432-47-6

Structural Information

Molecular Formula
C23H19F2N5O2S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)F)F)C4=CN=CC=C4
InChI
InChI=1S/C23H19F2N5O2S/c1-2-32-18-8-6-17(7-9-18)30-22(15-4-3-11-26-13-15)28-29-23(30)33-14-21(31)27-20-10-5-16(24)12-19(20)25/h3-13H,2,14H2,1H3,(H,27,31)
InChIKey
WPBALNXYCOEIHG-UHFFFAOYSA-N
Compound name
N-(2,4-difluorophenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.12274 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.13002 207.7
[M+Na]+ 490.11196 216.8
[M-H]- 466.11546 213.6
[M+NH4]+ 485.15656 212.2
[M+K]+ 506.08590 208.0
[M+H-H2O]+ 450.12000 194.1
[M+HCOO]- 512.12094 220.7
[M+CH3COO]- 526.13659 215.1
[M+Na-2H]- 488.09741 205.7
[M]+ 467.12219 210.4
[M]- 467.12329 210.4
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.