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 193.3
[M+Na]+ 409.14758 199.6
[M-H]- 385.15108 198.4
[M+NH4]+ 404.19218 205.2
[M+K]+ 425.12152 196.4
[M+H-H2O]+ 369.15562 184.9
[M+HCOO]- 431.15656 195.5
[M+CH3COO]- 445.17221 200.8
[M+Na-2H]- 407.13303 193.8
[M]+ 386.15781 190.2
[M]- 386.15891 190.2
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.