CID 41398

10,11-dihydro-11-(4-methyl-1-piperazinyl)dibenzo(b,f)thiepin-2-methanol acetate dimaleate

Structural Information

Molecular Formula
C22H26N2O2S
SMILES
CC(=O)OCC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C
InChI
InChI=1S/C22H26N2O2S/c1-16(25)26-15-17-7-8-22-19(13-17)20(24-11-9-23(2)10-12-24)14-18-5-3-4-6-21(18)27-22/h3-8,13,20H,9-12,14-15H2,1-2H3
InChIKey
AKMHKVUXUHBQJD-UHFFFAOYSA-N
Compound name
[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1715 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17878 191.2
[M+Na]+ 405.16072 202.6
[M+NH4]+ 400.20532 199.0
[M+K]+ 421.13466 193.9
[M-H]- 381.16422 195.2
[M+Na-2H]- 403.14617 196.0
[M]+ 382.17095 194.5
[M]- 382.17205 194.5
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.