CID 13316

Dibenz(b,e)thiepin, 6,11-dihydro-2-bromo-11-(3-(dimethylamino)-1-propyl)-, hydrochloride

Structural Information

Molecular Formula
C19H22BrNS
SMILES
CN(C)CCCC1C2=CC=CC=C2CSC3=C1C=C(C=C3)Br
InChI
InChI=1S/C19H22BrNS/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(20)12-18(17)19/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3
InChIKey
NYQURTLUMSJNPB-UHFFFAOYSA-N
Compound name
3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.06564 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.07292 174.1
[M+Na]+ 398.05486 182.4
[M-H]- 374.05836 183.3
[M+NH4]+ 393.09946 192.2
[M+K]+ 414.02880 174.4
[M+H-H2O]+ 358.06290 174.6
[M+HCOO]- 420.06384 187.4
[M+CH3COO]- 434.07949 186.1
[M+Na-2H]- 396.04031 178.2
[M]+ 375.06509 191.7
[M]- 375.06619 191.7
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.