CID 216640

8-chloro-10-(4-(2-carboxyethyl)piperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C21H23ClN2O2S
SMILES
C1CN(CCN1CCC(=O)O)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C21H23ClN2O2S/c22-16-5-6-20-17(14-16)18(13-15-3-1-2-4-19(15)27-20)24-11-9-23(10-12-24)8-7-21(25)26/h1-6,14,18H,7-13H2,(H,25,26)
InChIKey
DMIYIPICJPTRQP-UHFFFAOYSA-N
Compound name
3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.11688 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.12416 191.1
[M+Na]+ 425.10610 203.0
[M+NH4]+ 420.15070 198.9
[M+K]+ 441.08004 194.0
[M-H]- 401.10960 194.7
[M+Na-2H]- 423.09155 195.8
[M]+ 402.11633 194.6
[M]- 402.11743 194.6
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.