CID 768492

9,10-dihydro-4h-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one

Structural Information

Molecular Formula
C13H10OS
SMILES
C1CC2=C(C=CS2)C(=O)C3=CC=CC=C31
InChI
InChI=1S/C13H10OS/c14-13-10-4-2-1-3-9(10)5-6-12-11(13)7-8-15-12/h1-4,7-8H,5-6H2
InChIKey
JAGBUENUSNSSFW-UHFFFAOYSA-N
Compound name
6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

33
Patents

214.04524 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.05252 145.7
[M+Na]+ 237.03446 153.9
[M-H]- 213.03796 152.9
[M+NH4]+ 232.07906 167.7
[M+K]+ 253.00840 153.0
[M+H-H2O]+ 197.04250 142.6
[M+HCOO]- 259.04344 162.9
[M+CH3COO]- 273.05909 158.9
[M+Na-2H]- 235.01991 149.4
[M]+ 214.04469 144.8
[M]- 214.04579 144.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe