CID 3070450

86499-09-4

Structural Information

Molecular Formula
C22H27ClN2OS
SMILES
CCC(CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)O
InChI
InChI=1S/C22H27ClN2OS/c1-2-18(26)15-24-9-11-25(12-10-24)20-13-16-5-3-4-6-21(16)27-22-8-7-17(23)14-19(20)22/h3-8,14,18,20,26H,2,9-13,15H2,1H3
InChIKey
XQGUVRJTKMRBNB-UHFFFAOYSA-N
Compound name
1-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-2-ol
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 193.1
[M+Na]+ 425.14248 205.2
[M+NH4]+ 420.18708 201.5
[M+K]+ 441.11642 195.6
[M-H]- 401.14598 197.4
[M+Na-2H]- 423.12793 198.0
[M]+ 402.15271 196.9
[M]- 402.15381 196.9
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.