CID 217909

39889-99-1

Structural Information

Molecular Formula
C24H30N2O2S2
SMILES
CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCC5OCCO5
InChI
InChI=1S/C24H30N2O2S2/c1-29-19-6-7-23-20(17-19)21(16-18-4-2-3-5-22(18)30-23)26-12-10-25(11-13-26)9-8-24-27-14-15-28-24/h2-7,17,21,24H,8-16H2,1H3
InChIKey
BJWPYCBMSGGWGZ-UHFFFAOYSA-N
Compound name
1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.17487 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.18215 204.5
[M+Na]+ 465.16409 208.1
[M-H]- 441.16759 212.9
[M+NH4]+ 460.20869 212.3
[M+K]+ 481.13803 207.3
[M+H-H2O]+ 425.17213 197.1
[M+HCOO]- 487.17307 206.1
[M+CH3COO]- 501.18872 210.6
[M+Na-2H]- 463.14954 200.7
[M]+ 442.17432 201.0
[M]- 442.17542 201.0
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.