CID 35890

10-(2-dimethylaminoethoxy)dibenzo(b,f)thiepin hydrogen maleate

Structural Information

Molecular Formula
C18H19NOS
SMILES
CN(C)CCOC1=CC2=CC=CC=C2SC3=CC=CC=C31
InChI
InChI=1S/C18H19NOS/c1-19(2)11-12-20-16-13-14-7-3-5-9-17(14)21-18-10-6-4-8-15(16)18/h3-10,13H,11-12H2,1-2H3
InChIKey
JDLCNBJQSZSYOS-UHFFFAOYSA-N
Compound name
2-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

297.11874 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.12602 167.6
[M+Na]+ 320.10796 173.5
[M-H]- 296.11146 175.1
[M+NH4]+ 315.15256 184.9
[M+K]+ 336.08190 174.0
[M+H-H2O]+ 280.11600 162.2
[M+HCOO]- 342.11694 184.8
[M+CH3COO]- 356.13259 178.8
[M+Na-2H]- 318.09341 172.5
[M]+ 297.11819 169.8
[M]- 297.11929 169.8
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