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 160.0
[M+Na]+ 292.11302 165.5
[M-H]- 268.11652 167.3
[M+NH4]+ 287.15762 178.5
[M+K]+ 308.08696 165.7
[M+H-H2O]+ 252.12106 155.0
[M+HCOO]- 314.12200 176.1
[M+CH3COO]- 328.13765 171.4
[M+Na-2H]- 290.09847 164.5
[M]+ 269.12325 159.3
[M]- 269.12435 159.3
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.