CID 73741

Dibenzo[b,e]thiepin-11(6h)-one

Structural Information

Molecular Formula
C14H10OS
SMILES
C1C2=CC=CC=C2C(=O)C3=CC=CC=C3S1
InChI
InChI=1S/C14H10OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2
InChIKey
JGJDEWXZEIHBNW-UHFFFAOYSA-N
Compound name
6H-benzo[c][1]benzothiepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

121
Patents

226.04524 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.05252 146.2
[M+Na]+ 249.03446 153.8
[M-H]- 225.03796 152.9
[M+NH4]+ 244.07906 165.9
[M+K]+ 265.00840 153.2
[M+H-H2O]+ 209.04250 142.5
[M+HCOO]- 271.04344 162.3
[M+CH3COO]- 285.05909 158.7
[M+Na-2H]- 247.01991 152.2
[M]+ 226.04469 144.7
[M]- 226.04579 144.7
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