CID 54866

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

Structural Information

Molecular Formula
C16H17NS
SMILES
CNCC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C16H17NS/c1-17-10-15-13-7-3-2-6-12(13)11-18-16-9-5-4-8-14(15)16/h2-9,15,17H,10-11H2,1H3
InChIKey
PWVVWWGUYVRUCH-UHFFFAOYSA-N
Compound name
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N-methylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.10817 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.11545 154.8
[M+Na]+ 278.09739 166.9
[M+NH4]+ 273.14199 165.1
[M+K]+ 294.07133 157.5
[M-H]- 254.10089 159.9
[M+Na-2H]- 276.08284 162.1
[M]+ 255.10762 158.7
[M]- 255.10872 158.7
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.