CID 215035

4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinepropanamide maleate

Structural Information

Molecular Formula
C21H24ClN3OS
SMILES
C1CN(CCN1CCC(=O)N)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C21H24ClN3OS/c22-16-5-6-20-17(14-16)18(13-15-3-1-2-4-19(15)27-20)25-11-9-24(10-12-25)8-7-21(23)26/h1-6,14,18H,7-13H2,(H2,23,26)
InChIKey
OGAAPGIBCNGJKO-UHFFFAOYSA-N
Compound name
3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.13287 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.14015 192.6
[M+Na]+ 424.12209 198.0
[M-H]- 400.12559 197.2
[M+NH4]+ 419.16669 203.1
[M+K]+ 440.09603 195.2
[M+H-H2O]+ 384.13013 183.9
[M+HCOO]- 446.13107 196.5
[M+CH3COO]- 460.14672 199.6
[M+Na-2H]- 422.10754 192.3
[M]+ 401.13232 188.6
[M]- 401.13342 188.6
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.