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 192.7
[M+Na]+ 425.14248 197.7
[M-H]- 401.14598 196.4
[M+NH4]+ 420.18708 203.2
[M+K]+ 441.11642 194.7
[M+H-H2O]+ 385.15052 184.5
[M+HCOO]- 447.15146 194.4
[M+CH3COO]- 461.16711 199.4
[M+Na-2H]- 423.12793 191.8
[M]+ 402.15271 189.4
[M]- 402.15381 189.4
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.