CID 3041879

1-(2-bromo-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine dimethanesulfonate

Structural Information

Molecular Formula
C19H21BrN2S
SMILES
CN1CCN(CC1)C2CC3=C(C=CC(=C3)Br)SC4=CC=CC=C24
InChI
InChI=1S/C19H21BrN2S/c1-21-8-10-22(11-9-21)17-13-14-12-15(20)6-7-18(14)23-19-5-3-2-4-16(17)19/h2-7,12,17H,8-11,13H2,1H3
InChIKey
DVFWZDIZFJEUAK-UHFFFAOYSA-N
Compound name
1-(3-bromo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.06088 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.06816 167.9
[M+Na]+ 411.05010 172.2
[M+NH4]+ 406.09470 173.9
[M+K]+ 427.02404 169.3
[M-H]- 387.05360 171.4
[M+Na-2H]- 409.03555 172.1
[M]+ 388.06033 169.1
[M]- 388.06143 169.1
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.