CID 44123

Dibenzo(b,f)thiepin-10(11h)-one, 8-chloro-11-(2-(dimethylamino)ethyl)-, hydrochloride

Structural Information

Molecular Formula
C18H18ClNOS
SMILES
CN(C)CCC1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl
InChI
InChI=1S/C18H18ClNOS/c1-20(2)10-9-14-13-5-3-4-6-16(13)22-17-8-7-12(19)11-15(17)18(14)21/h3-8,11,14H,9-10H2,1-2H3
InChIKey
IRFQRDLWLHIJJN-UHFFFAOYSA-N
Compound name
3-chloro-6-[2-(dimethylamino)ethyl]-6H-benzo[b][1]benzothiepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.07977 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08705 173.2
[M+Na]+ 354.06899 181.4
[M-H]- 330.07249 180.8
[M+NH4]+ 349.11359 190.7
[M+K]+ 370.04293 180.4
[M+H-H2O]+ 314.07703 168.4
[M+HCOO]- 376.07797 185.1
[M+CH3COO]- 390.09362 184.4
[M+Na-2H]- 352.05444 175.7
[M]+ 331.07922 176.3
[M]- 331.08032 176.3
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.