CID 209308

8-chloro-10-(3-dimethylaminopropoxy)-10,11-dihydrodibenzo(b,f)thiepin hydrogen maleate

Structural Information

Molecular Formula
C19H22ClNOS
SMILES
CN(C)CCCOC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C19H22ClNOS/c1-21(2)10-5-11-22-17-12-14-6-3-4-7-18(14)23-19-9-8-15(20)13-16(17)19/h3-4,6-9,13,17H,5,10-12H2,1-2H3
InChIKey
GFRVEFGQZIZMPY-UHFFFAOYSA-N
Compound name
3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.11105 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.11833 178.2
[M+Na]+ 370.10027 184.8
[M-H]- 346.10377 185.1
[M+NH4]+ 365.14487 194.8
[M+K]+ 386.07421 184.0
[M+H-H2O]+ 330.10831 172.9
[M+HCOO]- 392.10925 189.6
[M+CH3COO]- 406.12490 188.5
[M+Na-2H]- 368.08572 180.8
[M]+ 347.11050 181.7
[M]- 347.11160 181.7
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.