CID 214952

8-chloro-10-(4-allylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C21H23ClN2S
SMILES
C=CCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C21H23ClN2S/c1-2-9-23-10-12-24(13-11-23)19-14-16-5-3-4-6-20(16)25-21-8-7-17(22)15-18(19)21/h2-8,15,19H,1,9-14H2
InChIKey
PQNPCWYMTZHYHL-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-prop-2-enylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.12704 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.13432 187.2
[M+Na]+ 393.11626 193.8
[M-H]- 369.11976 192.2
[M+NH4]+ 388.16086 199.5
[M+K]+ 409.09020 189.6
[M+H-H2O]+ 353.12430 178.5
[M+HCOO]- 415.12524 191.4
[M+CH3COO]- 429.14089 195.0
[M+Na-2H]- 391.10171 187.3
[M]+ 370.12649 183.5
[M]- 370.12759 183.5
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.