CID 120413

3-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)oxy)-n,n-dimethylpropylamine fumarate

Structural Information

Molecular Formula
C19H23NOS
SMILES
CN(C)CCCOC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C19H23NOS/c1-20(2)12-7-13-21-19-16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,19H,7,12-14H2,1-2H3
InChIKey
SLKOJWXFKBPNMV-UHFFFAOYSA-N
Compound name
3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.15002 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.15730 170.7
[M+Na]+ 336.13924 182.0
[M+NH4]+ 331.18384 180.2
[M+K]+ 352.11318 172.8
[M-H]- 312.14274 175.5
[M+Na-2H]- 334.12469 177.1
[M]+ 313.14947 174.4
[M]- 313.15057 174.4
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

patents stripe