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 191.2
[M+Na]+ 425.10610 196.7
[M-H]- 401.10960 195.1
[M+NH4]+ 420.15070 201.5
[M+K]+ 441.08004 194.0
[M+H-H2O]+ 385.11414 183.1
[M+HCOO]- 447.11508 193.6
[M+CH3COO]- 461.13073 198.2
[M+Na-2H]- 423.09155 190.9
[M]+ 402.11633 188.3
[M]- 402.11743 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.