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 191.5
[M+Na]+ 405.16072 195.6
[M-H]- 381.16422 196.8
[M+NH4]+ 400.20532 202.2
[M+K]+ 421.13466 194.4
[M+H-H2O]+ 365.16876 182.9
[M+HCOO]- 427.16970 199.0
[M+CH3COO]- 441.18535 198.8
[M+Na-2H]- 403.14617 191.0
[M]+ 382.17095 188.3
[M]- 382.17205 188.3
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.