CID 3045429

60702-14-9

Structural Information

Molecular Formula
C16H18OS
SMILES
CCC(C1=CC=C(C=C1)OC)SC2=CC=CC=C2
InChI
InChI=1S/C16H18OS/c1-3-16(18-15-7-5-4-6-8-15)13-9-11-14(17-2)12-10-13/h4-12,16H,3H2,1-2H3
InChIKey
VAOHUBSIMCYUFT-UHFFFAOYSA-N
Compound name
1-methoxy-4-(1-phenylsulfanylpropyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.10785 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.11513 158.5
[M+Na]+ 281.09707 165.3
[M-H]- 257.10057 165.1
[M+NH4]+ 276.14167 175.9
[M+K]+ 297.07101 161.0
[M+H-H2O]+ 241.10511 151.1
[M+HCOO]- 303.10605 176.4
[M+CH3COO]- 317.12170 195.8
[M+Na-2H]- 279.08252 160.7
[M]+ 258.10730 161.7
[M]- 258.10840 161.7
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.