CID 3058158

Vufb-12370

Structural Information

Molecular Formula
C22H28N2O4S2
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3CC2N4CCN(CC4)CCCO
InChI
InChI=1S/C22H28N2O4S2/c1-30(27,28)18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)29(22)26)24-12-10-23(11-13-24)9-4-14-25/h2-3,5-8,16,20,25H,4,9-15H2,1H3
InChIKey
BCLJQQGNHMEPBQ-UHFFFAOYSA-N
Compound name
3-[4-(3-methylsulfonyl-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.14905 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.15633 206.3
[M+Na]+ 471.13827 210.1
[M-H]- 447.14177 209.5
[M+NH4]+ 466.18287 213.7
[M+K]+ 487.11221 208.4
[M+H-H2O]+ 431.14631 198.8
[M+HCOO]- 493.14725 207.4
[M+CH3COO]- 507.16290 211.5
[M+Na-2H]- 469.12372 206.3
[M]+ 448.14850 204.1
[M]- 448.14960 204.1
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.