CID 4290542

397276-34-5

Structural Information

Molecular Formula
C28H27F2N3O3S
SMILES
CC1=CC(=C(C=C1)C(C)C)OCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)C4=CC=C(C=C4)OC(F)F
InChI
InChI=1S/C28H27F2N3O3S/c1-18(2)23-14-9-19(3)15-25(23)35-16-26-31-32-28(33(26)21-7-5-4-6-8-21)37-17-24(34)20-10-12-22(13-11-20)36-27(29)30/h4-15,18,27H,16-17H2,1-3H3
InChIKey
TYXIEOLDTWVQKN-UHFFFAOYSA-N
Compound name
1-[4-(difluoromethoxy)phenyl]-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.17413 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.18141 224.4
[M+Na]+ 546.16335 236.5
[M+NH4]+ 541.20795 228.2
[M+K]+ 562.13729 229.3
[M-H]- 522.16685 227.0
[M+Na-2H]- 544.14880 231.2
[M]+ 523.17358 227.1
[M]- 523.17468 227.1
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.