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

14
Patents

255.95575 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.96303 137.5
[M+Na]+ 278.94497 147.2
[M-H]- 254.94847 145.6
[M+NH4]+ 273.98957 158.5
[M+K]+ 294.91891 140.2
[M+H-H2O]+ 238.95301 139.7
[M+HCOO]- 300.95395 151.6
[M+CH3COO]- 314.96960 151.9
[M+Na-2H]- 276.93042 143.2
[M]+ 255.95520 152.2
[M]- 255.95630 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