CID 54870

11-(dimethylaminomethyl)-6,11-dihydrodibenzo(b,e)thiepin hydrochloride

Structural Information

Molecular Formula
C17H19NS
SMILES
CN(C)CC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C17H19NS/c1-18(2)11-16-14-8-4-3-7-13(14)12-19-17-10-6-5-9-15(16)17/h3-10,16H,11-12H2,1-2H3
InChIKey
ICVCJRXWYDUPFT-UHFFFAOYSA-N
Compound name
1-(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

269.1238 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.13108 159.0
[M+Na]+ 292.11302 171.1
[M+NH4]+ 287.15762 169.3
[M+K]+ 308.08696 162.0
[M-H]- 268.11652 164.4
[M+Na-2H]- 290.09847 166.3
[M]+ 269.12325 163.0
[M]- 269.12435 163.0
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.