CID 3063535

1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(2-ethoxyethyl)piperazine maleate

Structural Information

Molecular Formula
C22H27ClN2OS
SMILES
CCOCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C22H27ClN2OS/c1-2-26-14-13-24-9-11-25(12-10-24)20-15-17-5-3-4-6-21(17)27-22-8-7-18(23)16-19(20)22/h3-8,16,20H,2,9-15H2,1H3
InChIKey
MFENLPWPEGPBKD-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-ethoxyethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.15326 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.16054 194.4
[M+Na]+ 425.14248 200.1
[M-H]- 401.14598 199.2
[M+NH4]+ 420.18708 205.5
[M+K]+ 441.11642 197.0
[M+H-H2O]+ 385.15052 185.4
[M+HCOO]- 447.15146 198.4
[M+CH3COO]- 461.16711 201.6
[M+Na-2H]- 423.12793 194.3
[M]+ 402.15271 193.1
[M]- 402.15381 193.1
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.