CID 3045432

Anisole, p-(1-(phenylthio)butyl)-

Structural Information

Molecular Formula
C17H20OS
SMILES
CCCC(C1=CC=C(C=C1)OC)SC2=CC=CC=C2
InChI
InChI=1S/C17H20OS/c1-3-7-17(19-16-8-5-4-6-9-16)14-10-12-15(18-2)13-11-14/h4-6,8-13,17H,3,7H2,1-2H3
InChIKey
PJQVDTJIZNYTEX-UHFFFAOYSA-N
Compound name
1-methoxy-4-(1-phenylsulfanylbutyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.12347 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.13075 163.0
[M+Na]+ 295.11269 169.3
[M-H]- 271.11619 169.4
[M+NH4]+ 290.15729 179.8
[M+K]+ 311.08663 164.8
[M+H-H2O]+ 255.12073 155.4
[M+HCOO]- 317.12167 180.6
[M+CH3COO]- 331.13732 198.7
[M+Na-2H]- 293.09814 164.6
[M]+ 272.12292 166.6
[M]- 272.12402 166.6
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.