CID 114541

8-bromo-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C19H21BrN2S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=CC=C4Br
InChI
InChI=1S/C19H21BrN2S/c1-21-9-11-22(12-10-21)17-13-14-5-2-3-8-18(14)23-19-15(17)6-4-7-16(19)20/h2-8,17H,9-13H2,1H3
InChIKey
HYWHTFANBWRYER-UHFFFAOYSA-N
Compound name
1-(1-bromo-5,6-dihydrobenzo[b][1]benzothiepin-5-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 177.0
[M+Na]+ 411.05010 185.7
[M-H]- 387.05360 185.1
[M+NH4]+ 406.09470 191.8
[M+K]+ 427.02404 176.8
[M+H-H2O]+ 371.05814 176.2
[M+HCOO]- 433.05908 184.7
[M+CH3COO]- 447.07473 187.6
[M+Na-2H]- 409.03555 180.2
[M]+ 388.06033 189.6
[M]- 388.06143 189.6
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.