CID 217911

39890-00-1

Structural Information

Molecular Formula
C24H29ClN2O2S
SMILES
C1COC(OC1)CCN2CCN(CC2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C24H29ClN2O2S/c25-19-6-7-23-20(17-19)21(16-18-4-1-2-5-22(18)30-23)27-12-10-26(11-13-27)9-8-24-28-14-3-15-29-24/h1-2,4-7,17,21,24H,3,8-16H2
InChIKey
FUDFDRKPQCBOAR-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(1,3-dioxan-2-yl)ethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.16382 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.17110 204.4
[M+Na]+ 467.15304 208.2
[M-H]- 443.15654 212.2
[M+NH4]+ 462.19764 210.6
[M+K]+ 483.12698 207.2
[M+H-H2O]+ 427.16108 194.0
[M+HCOO]- 489.16202 203.8
[M+CH3COO]- 503.17767 210.1
[M+Na-2H]- 465.13849 203.3
[M]+ 444.16327 199.5
[M]- 444.16437 199.5
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.