CID 210845

4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol acetate dimaleate

Structural Information

Molecular Formula
C23H27ClN2O2S
SMILES
CC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C23H27ClN2O2S/c1-17(27)28-14-4-9-25-10-12-26(13-11-25)21-15-18-5-2-3-6-22(18)29-23-8-7-19(24)16-20(21)23/h2-3,5-8,16,21H,4,9-15H2,1H3
InChIKey
BPQFFLXABRYYAH-UHFFFAOYSA-N
Compound name
3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.14816 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.15544 200.0
[M+Na]+ 453.13738 205.1
[M-H]- 429.14088 204.9
[M+NH4]+ 448.18198 209.9
[M+K]+ 469.11132 202.7
[M+H-H2O]+ 413.14542 191.1
[M+HCOO]- 475.14636 203.1
[M+CH3COO]- 489.16201 206.7
[M+Na-2H]- 451.12283 199.0
[M]+ 430.14761 199.2
[M]- 430.14871 199.2
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.