CID 3088234

N-(6,11-dihydrodibenzo(b,e)thiepin-11-ylmethyl)-2-(4-methyl-1-piperazinyl)acetamide 2hcl h2o

Structural Information

Molecular Formula
C22H27N3OS
SMILES
CN1CCN(CC1)CC(=O)NCC2C3=CC=CC=C3CSC4=CC=CC=C24
InChI
InChI=1S/C22H27N3OS/c1-24-10-12-25(13-11-24)15-22(26)23-14-20-18-7-3-2-6-17(18)16-27-21-9-5-4-8-19(20)21/h2-9,20H,10-16H2,1H3,(H,23,26)
InChIKey
GTYFTWMUBJDASM-UHFFFAOYSA-N
Compound name
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-2-(4-methylpiperazin-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.18747 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.19475 191.1
[M+Na]+ 404.17669 193.9
[M-H]- 380.18019 195.9
[M+NH4]+ 399.22129 201.3
[M+K]+ 420.15063 192.0
[M+H-H2O]+ 364.18473 182.0
[M+HCOO]- 426.18567 199.4
[M+CH3COO]- 440.20132 197.8
[M+Na-2H]- 402.16214 192.0
[M]+ 381.18692 185.7
[M]- 381.18802 185.7
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.