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]+ 256.115446 155.8
[M+Na]+ 278.097388 161.6
[M-H]- 254.100894 161.9
[M+NH4]+ 273.141993 174.2
[M+K]+ 294.071328 160.7
[M+H-H2O]+ 238.105430 151.1
[M+HCOO]- 300.106371 171.7
[M+CH3COO]- 314.122021 167.0
[M+Na-2H]- 276.082836 161.4
[M]+ 255.10762142 153.6
[M]- 255.10871858 153.6
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.