CID 3830207

538337-92-7

Structural Information

Molecular Formula
C24H20FN3O2S
SMILES
C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)C3=CC=C(C=C3)F)COC4=CC=CC=C4
InChI
InChI=1S/C24H20FN3O2S/c25-20-13-11-19(12-14-20)22(29)17-31-24-27-26-23(16-30-21-9-5-2-6-10-21)28(24)15-18-7-3-1-4-8-18/h1-14H,15-17H2
InChIKey
BBWQRAWQEPNPTC-UHFFFAOYSA-N
Compound name
2-[[4-benzyl-5-(phenoxymethyl)-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

433.12604 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.13332 202.1
[M+Na]+ 456.11526 210.0
[M-H]- 432.11876 209.8
[M+NH4]+ 451.15986 209.2
[M+K]+ 472.08920 202.0
[M+H-H2O]+ 416.12330 189.6
[M+HCOO]- 478.12424 216.2
[M+CH3COO]- 492.13989 210.4
[M+Na-2H]- 454.10071 200.5
[M]+ 433.12549 205.4
[M]- 433.12659 205.4
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.