CID 30706

3,4-dihydro-4-(diethylamino)-1-benzothiepin-5(2h)-one hydrochloride

Structural Information

Molecular Formula
C14H19NOS
SMILES
CCN(CC)C1CCSC2=CC=CC=C2C1=O
InChI
InChI=1S/C14H19NOS/c1-3-15(4-2)12-9-10-17-13-8-6-5-7-11(13)14(12)16/h5-8,12H,3-4,9-10H2,1-2H3
InChIKey
CRVUKTABPWXOQF-UHFFFAOYSA-N
Compound name
4-(diethylamino)-3,4-dihydro-2H-1-benzothiepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.11873 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.12601 154.5
[M+Na]+ 272.10795 164.0
[M+NH4]+ 267.15255 163.3
[M+K]+ 288.08189 156.7
[M-H]- 248.11145 158.0
[M+Na-2H]- 270.09340 159.8
[M]+ 249.11818 157.3
[M]- 249.11928 157.3
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.