CID 3045637

10-(4-tert-butylpiperazino)-8-chloro-10,11-dihydrodibenzo(b,f)thiepin bis(methanesulfonate)

Structural Information

Molecular Formula
C22H27ClN2S
SMILES
CC(C)(C)N1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C22H27ClN2S/c1-22(2,3)25-12-10-24(11-13-25)19-14-16-6-4-5-7-20(16)26-21-9-8-17(23)15-18(19)21/h4-9,15,19H,10-14H2,1-3H3
InChIKey
BEIMITMVQGQSKU-UHFFFAOYSA-N
Compound name
1-tert-butyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.15836 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.16564 194.9
[M+Na]+ 409.14758 207.9
[M+NH4]+ 404.19218 204.0
[M+K]+ 425.12152 197.7
[M-H]- 385.15108 199.6
[M+Na-2H]- 407.13303 200.6
[M]+ 386.15781 199.2
[M]- 386.15891 199.2
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.