CID 12882318

Schembl11302703

Structural Information

Molecular Formula
C18H18ClNO2S
SMILES
CN(C)CCOC1=CC2=C(C=CC(=C2)O)SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C18H18ClNO2S/c1-20(2)7-8-22-16-10-12-9-14(21)4-6-17(12)23-18-5-3-13(19)11-15(16)18/h3-6,9-11,21H,7-8H2,1-2H3
InChIKey
MCQGRTOFLHWZAG-UHFFFAOYSA-N
Compound name
3-chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-8-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

347.07468 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.08196 174.5
[M+Na]+ 370.06390 187.3
[M+NH4]+ 365.10850 183.5
[M+K]+ 386.03784 178.4
[M-H]- 346.06740 178.7
[M+Na-2H]- 368.04935 180.7
[M]+ 347.07413 178.5
[M]- 347.07523 178.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe