CID 3045676

Vufb10,048

Structural Information

Molecular Formula
C21H25ClN2OS
SMILES
CC(CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)O
InChI
InChI=1S/C21H25ClN2OS/c1-15(25)14-23-8-10-24(11-9-23)19-12-16-4-2-3-5-20(16)26-21-7-6-17(22)13-18(19)21/h2-7,13,15,19,25H,8-12,14H2,1H3
InChIKey
CBTSIWXSNTXADD-UHFFFAOYSA-N
Compound name
1-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.1376 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.14488 188.7
[M+Na]+ 411.12682 194.1
[M-H]- 387.13032 192.5
[M+NH4]+ 406.17142 199.6
[M+K]+ 427.10076 191.2
[M+H-H2O]+ 371.13486 180.6
[M+HCOO]- 433.13580 190.7
[M+CH3COO]- 447.15145 195.8
[M+Na-2H]- 409.11227 188.1
[M]+ 388.13705 185.1
[M]- 388.13815 185.1
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.