CID 3076689

Vufb-17733

Structural Information

Molecular Formula
C22H25ClN2O2S
SMILES
C1CN(CCN1CCO)CCOC2=CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C42
InChI
InChI=1S/C22H25ClN2O2S/c23-18-5-6-21-17(15-18)16-20(19-3-1-2-4-22(19)28-21)27-14-12-25-9-7-24(8-10-25)11-13-26/h1-6,15-16,26H,7-14H2
InChIKey
UQXRZRFVAUQZIV-UHFFFAOYSA-N
Compound name
2-[4-[2-(3-chlorobenzo[b][1]benzothiepin-6-yl)oxyethyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.13254 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.13982 196.0
[M+Na]+ 439.12176 202.1
[M-H]- 415.12526 200.0
[M+NH4]+ 434.16636 205.9
[M+K]+ 455.09570 199.1
[M+H-H2O]+ 399.12980 187.4
[M+HCOO]- 461.13074 200.2
[M+CH3COO]- 475.14639 203.1
[M+Na-2H]- 437.10721 196.9
[M]+ 416.13199 195.8
[M]- 416.13309 195.8
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.