CID 3067144

1-(4-bromophenoxy)-3-(((2-(4-chlorophenyl)-2-methylpropyl)thio)methyl)benzene

Structural Information

Molecular Formula
C23H22BrClOS
SMILES
CC(C)(CSCC1=CC(=CC=C1)OC2=CC=C(C=C2)Br)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H22BrClOS/c1-23(2,18-6-10-20(25)11-7-18)16-27-15-17-4-3-5-22(14-17)26-21-12-8-19(24)9-13-21/h3-14H,15-16H2,1-2H3
InChIKey
HODFCHGSFWQPAC-UHFFFAOYSA-N
Compound name
1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.02634 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.03362 194.1
[M+Na]+ 483.01556 205.3
[M-H]- 459.01906 205.8
[M+NH4]+ 478.06016 208.5
[M+K]+ 498.98950 190.2
[M+H-H2O]+ 443.02360 192.9
[M+HCOO]- 505.02454 204.2
[M+CH3COO]- 519.04019 224.9
[M+Na-2H]- 481.00101 197.0
[M]+ 460.02579 218.4
[M]- 460.02689 218.4
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.