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 175.6
[M+Na]+ 352.13418 181.9
[M-H]- 328.13768 182.9
[M+NH4]+ 347.17878 193.4
[M+K]+ 368.10812 181.8
[M+H-H2O]+ 312.14222 169.9
[M+HCOO]- 374.14316 191.4
[M+CH3COO]- 388.15881 186.2
[M+Na-2H]- 350.11963 179.6
[M]+ 329.14441 177.3
[M]- 329.14551 177.3
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.