CID 15212

Brn 1292693

Structural Information

Molecular Formula
C18H21NOS
SMILES
CN(C)CCOC1CC2=CC=CC=C2SC3=CC=CC=C13
InChI
InChI=1S/C18H21NOS/c1-19(2)11-12-20-16-13-14-7-3-5-9-17(14)21-18-10-6-4-8-15(16)18/h3-10,16H,11-13H2,1-2H3
InChIKey
XZBCOHZCRZBIEO-UHFFFAOYSA-N
Compound name
2-(5,6-dihydrobenzo[b][1]benzothiepin-5-yloxy)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.1344 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.14168 168.0
[M+Na]+ 322.12362 172.8
[M-H]- 298.12712 175.0
[M+NH4]+ 317.16822 185.1
[M+K]+ 338.09756 173.4
[M+H-H2O]+ 282.13166 162.5
[M+HCOO]- 344.13260 183.9
[M+CH3COO]- 358.14825 178.7
[M+Na-2H]- 320.10907 172.0
[M]+ 299.13385 168.8
[M]- 299.13495 168.8
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

No patent data available for this compound.