CID 5199571

882748-44-9

Structural Information

Molecular Formula
C20H18OS
SMILES
CC1=CC=C(C=C1)SCCC(=O)C2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C20H18OS/c1-15-6-10-19(11-7-15)22-13-12-20(21)18-9-8-16-4-2-3-5-17(16)14-18/h2-11,14H,12-13H2,1H3
InChIKey
MLNILSSJKYWFNS-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)sulfanyl-1-naphthalen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.10785 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11513 170.7
[M+Na]+ 329.09707 178.2
[M-H]- 305.10057 178.0
[M+NH4]+ 324.14167 187.0
[M+K]+ 345.07101 172.0
[M+H-H2O]+ 289.10511 162.8
[M+HCOO]- 351.10605 187.2
[M+CH3COO]- 365.12170 181.9
[M+Na-2H]- 327.08252 173.5
[M]+ 306.10730 173.7
[M]- 306.10840 173.7
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.