CID 3045430

Brn 1885560

Structural Information

Molecular Formula
C18H22OS
SMILES
CCCC(C1=CC=C(C=C1)OC)SC2=CC=C(C=C2)C
InChI
InChI=1S/C18H22OS/c1-4-5-18(15-8-10-16(19-3)11-9-15)20-17-12-6-14(2)7-13-17/h6-13,18H,4-5H2,1-3H3
InChIKey
FKFCNLPRAKEYDJ-UHFFFAOYSA-N
Compound name
1-methoxy-4-[1-(4-methylphenyl)sulfanylbutyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.13913 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.14641 167.0
[M+Na]+ 309.12835 173.7
[M-H]- 285.13185 173.5
[M+NH4]+ 304.17295 183.5
[M+K]+ 325.10229 169.0
[M+H-H2O]+ 269.13639 159.4
[M+HCOO]- 331.13733 184.1
[M+CH3COO]- 345.15298 202.8
[M+Na-2H]- 307.11380 167.4
[M]+ 286.13858 171.3
[M]- 286.13968 171.3
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

No patent data available for this compound.