CID 3050244

Vufb10.702

Structural Information

Molecular Formula
C20H23ClN2O2S
SMILES
C1CN(CCN1CCO)[C@H]2[C@H](C3=C(C=CC(=C3)Cl)SC4=CC=CC=C24)O
InChI
InChI=1S/C20H23ClN2O2S/c21-14-5-6-18-16(13-14)20(25)19(15-3-1-2-4-17(15)26-18)23-9-7-22(8-10-23)11-12-24/h1-6,13,19-20,24-25H,7-12H2/t19-,20+/m1/s1
InChIKey
YHDFEZIWSNORRF-UXHICEINSA-N
Compound name
(5S,6R)-3-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.11688 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12416 188.7
[M+Na]+ 413.10610 200.9
[M+NH4]+ 408.15070 196.7
[M+K]+ 429.08004 191.8
[M-H]- 389.10960 192.3
[M+Na-2H]- 411.09155 193.1
[M]+ 390.11633 192.3
[M]- 390.11743 192.3
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.