CID 54872

Dibenzo(b,e)thiepin-11-methanamine, 6,11-dihydro-n,n-dimethyl-4-methoxy-, hydrochloride

Structural Information

Molecular Formula
C18H21NOS
SMILES
CN(C)CC1C2=C(C(=CC=C2)OC)SCC3=CC=CC=C13
InChI
InChI=1S/C18H21NOS/c1-19(2)11-16-14-8-5-4-7-13(14)12-21-18-15(16)9-6-10-17(18)20-3/h4-10,16H,11-12H2,1-3H3
InChIKey
OMKCSQWWLSDBSG-UHFFFAOYSA-N
Compound name
1-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.1344 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.14168 166.7
[M+Na]+ 322.12362 178.5
[M+NH4]+ 317.16822 176.3
[M+K]+ 338.09756 169.7
[M-H]- 298.12712 171.6
[M+Na-2H]- 320.10907 173.2
[M]+ 299.13385 170.5
[M]- 299.13495 170.5
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.