CID 12882320

Ns00116610

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 176.0
[M+Na]+ 370.06390 184.2
[M-H]- 346.06740 182.6
[M+NH4]+ 365.10850 192.2
[M+K]+ 386.03784 183.9
[M+H-H2O]+ 330.07194 171.3
[M+HCOO]- 392.07288 187.9
[M+CH3COO]- 406.08853 186.9
[M+Na-2H]- 368.04935 179.3
[M]+ 347.07413 180.7
[M]- 347.07523 180.7
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

No patent data available for this compound.