CID 364884

Nsc631699

Structural Information

Molecular Formula
C16H18OS
SMILES
C=CCCC12CCCC(=O)C1SC3=CC=CC=C23
InChI
InChI=1S/C16H18OS/c1-2-3-10-16-11-6-8-13(17)15(16)18-14-9-5-4-7-12(14)16/h2,4-5,7,9,15H,1,3,6,8,10-11H2
InChIKey
MGSWKHBZBZMSEZ-UHFFFAOYSA-N
Compound name
9b-but-3-enyl-1,2,3,4a-tetrahydrodibenzothiophen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.10785 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.11513 159.2
[M+Na]+ 281.09707 167.1
[M-H]- 257.10057 163.9
[M+NH4]+ 276.14167 182.6
[M+K]+ 297.07101 161.6
[M+H-H2O]+ 241.10511 154.0
[M+HCOO]- 303.10605 173.1
[M+CH3COO]- 317.12170 171.0
[M+Na-2H]- 279.08252 161.5
[M]+ 258.10730 159.3
[M]- 258.10840 159.3
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.