CID 6447850

3-(dibenzo(b,e)thiepin-6(11h)-ylidenemethyl)-1-methylpiperidine hydrochloride

Structural Information

Molecular Formula
C21H23NS
SMILES
CN1CCCC(C1)/C=C/2\C3=CC=CC=C3CSC4=CC=CC=C42
InChI
InChI=1S/C21H23NS/c1-22-12-6-7-16(14-22)13-20-18-9-3-2-8-17(18)15-23-21-11-5-4-10-19(20)21/h2-5,8-11,13,16H,6-7,12,14-15H2,1H3/b20-13+
InChIKey
ZZJMRRKGDAVRBH-DEDYPNTBSA-N
Compound name
3-[(E)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-1-methylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.15512 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.16240 177.2
[M+Na]+ 344.14434 181.6
[M-H]- 320.14784 183.7
[M+NH4]+ 339.18894 191.5
[M+K]+ 360.11828 178.5
[M+H-H2O]+ 304.15238 170.2
[M+HCOO]- 366.15332 186.9
[M+CH3COO]- 380.16897 185.7
[M+Na-2H]- 342.12979 178.3
[M]+ 321.15457 170.7
[M]- 321.15567 170.7
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.