CID 3079505

2-chloro-6-(2-dimethylaminoethoxy)dibenzo(b,f)thiepin-10(11h)-one hydrochloride hemihydrate

Structural Information

Molecular Formula
C18H18ClNO2S
SMILES
CN(C)CCOC1=CC=CC2=C1SC3=C(CC2=O)C=C(C=C3)Cl
InChI
InChI=1S/C18H18ClNO2S/c1-20(2)8-9-22-16-5-3-4-14-15(21)11-12-10-13(19)6-7-17(12)23-18(14)16/h3-7,10H,8-9,11H2,1-2H3
InChIKey
LNNFETGGQOZLHC-UHFFFAOYSA-N
Compound name
3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.07468 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.08196 174.8
[M+Na]+ 370.06390 187.2
[M+NH4]+ 365.10850 183.8
[M+K]+ 386.03784 178.2
[M-H]- 346.06740 179.0
[M+Na-2H]- 368.04935 180.6
[M]+ 347.07413 178.7
[M]- 347.07523 178.7
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.