CID 32060

Dibenzo(b,e)thiepin-11-propylamine, 6,11-dihydro-n,n-dimethyl-, 5,5-dioxide, fumarate (1:1)

Structural Information

Molecular Formula
C19H23NO2S
SMILES
CN(C)CCCC1C2=CC=CC=C2CS(=O)(=O)C3=CC=CC=C13
InChI
InChI=1S/C19H23NO2S/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-23(21,22)19-12-6-5-10-18(17)19/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3
InChIKey
WLAOWPGRDIGDOT-UHFFFAOYSA-N
Compound name
3-(5,5-dioxo-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

329.14496 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.15224 172.5
[M+Na]+ 352.13418 183.7
[M+NH4]+ 347.17878 182.2
[M+K]+ 368.10812 173.6
[M-H]- 328.13768 176.3
[M+Na-2H]- 350.11963 179.7
[M]+ 329.14441 176.0
[M]- 329.14551 176.0
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.