CID 3067180

80853-78-7

Structural Information

Molecular Formula
C25H28O3S
SMILES
CC(C)(COCC1=CC(=CC=C1)OC2=CC=C(C=C2)OC)C3=CC=C(C=C3)SC
InChI
InChI=1S/C25H28O3S/c1-25(2,20-8-14-24(29-4)15-9-20)18-27-17-19-6-5-7-23(16-19)28-22-12-10-21(26-3)11-13-22/h5-16H,17-18H2,1-4H3
InChIKey
KTUAKICCQJLJAB-UHFFFAOYSA-N
Compound name
1-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

408.1759 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.18318 201.2
[M+Na]+ 431.16512 207.2
[M-H]- 407.16862 210.4
[M+NH4]+ 426.20972 212.2
[M+K]+ 447.13906 201.9
[M+H-H2O]+ 391.17316 191.3
[M+HCOO]- 453.17410 217.2
[M+CH3COO]- 467.18975 224.0
[M+Na-2H]- 429.15057 202.1
[M]+ 408.17535 208.3
[M]- 408.17645 208.3
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

patents stripe