CID 3068493

Benzene, 4-(((2-(3-chloro-4-ethoxyphenyl)-2-methylpropyl)thio)methyl)-1-fluoro-2-phenoxy-

Structural Information

Molecular Formula
C25H26ClFO2S
SMILES
CCOC1=C(C=C(C=C1)C(C)(C)CSCC2=CC(=C(C=C2)F)OC3=CC=CC=C3)Cl
InChI
InChI=1S/C25H26ClFO2S/c1-4-28-23-13-11-19(15-21(23)26)25(2,3)17-30-16-18-10-12-22(27)24(14-18)29-20-8-6-5-7-9-20/h5-15H,4,16-17H2,1-3H3
InChIKey
PDWQXDQMQNPRGY-UHFFFAOYSA-N
Compound name
2-chloro-1-ethoxy-4-[1-[(4-fluoro-3-phenoxyphenyl)methylsulfanyl]-2-methylpropan-2-yl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.1326 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.13988 206.0
[M+Na]+ 467.12182 213.8
[M-H]- 443.12532 214.1
[M+NH4]+ 462.16642 216.8
[M+K]+ 483.09576 206.0
[M+H-H2O]+ 427.12986 196.1
[M+HCOO]- 489.13080 216.2
[M+CH3COO]- 503.14645 229.2
[M+Na-2H]- 465.10727 205.1
[M]+ 444.13205 213.5
[M]- 444.13315 213.5
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.