CID 1272996

477331-51-4

Structural Information

Molecular Formula
C23H19FN4O2S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC=C(C=C3)F)C4=CN=CC=C4
InChI
InChI=1S/C23H19FN4O2S/c1-2-30-20-11-9-19(10-12-20)28-22(17-4-3-13-25-14-17)26-27-23(28)31-15-21(29)16-5-7-18(24)8-6-16/h3-14H,2,15H2,1H3
InChIKey
JDSOTPIIQKBZCC-UHFFFAOYSA-N
Compound name
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.12128 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12856 201.8
[M+Na]+ 457.11050 217.3
[M+NH4]+ 452.15510 207.5
[M+K]+ 473.08444 208.7
[M-H]- 433.11400 206.5
[M+Na-2H]- 455.09595 211.7
[M]+ 434.12073 205.8
[M]- 434.12183 205.8
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.