CID 17750040

7-bromo-2,3,4,5-tetrahydro-1-benzothiepin-5-one

Structural Information

Molecular Formula
C10H9BrOS
SMILES
C1CC(=O)C2=C(C=CC(=C2)Br)SC1
InChI
InChI=1S/C10H9BrOS/c11-7-3-4-10-8(6-7)9(12)2-1-5-13-10/h3-4,6H,1-2,5H2
InChIKey
RTRHFNSMIKVOHZ-UHFFFAOYSA-N
Compound name
7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

255.95575 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.963026 137.5
[M+Na]+ 278.944968 147.2
[M-H]- 254.948474 145.6
[M+NH4]+ 273.989573 158.5
[M+K]+ 294.918908 140.2
[M+H-H2O]+ 238.953010 139.7
[M+HCOO]- 300.953951 151.6
[M+CH3COO]- 314.969601 151.9
[M+Na-2H]- 276.930416 143.2
[M]+ 255.95520142 152.2
[M]- 255.95629858 152.2
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

patents stripe