CID 3079518

125981-99-9

Structural Information

Molecular Formula
C18H21NO2S
SMILES
CN(C)CCOC1=CC=CC2=C1SC3=CC=CC=C3CC2O
InChI
InChI=1S/C18H21NO2S/c1-19(2)10-11-21-16-8-5-7-14-15(20)12-13-6-3-4-9-17(13)22-18(14)16/h3-9,15,20H,10-12H2,1-2H3
InChIKey
AKQJVADHSGPTKV-UHFFFAOYSA-N
Compound name
1-[2-(dimethylamino)ethoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.1293 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.13658 171.1
[M+Na]+ 338.11852 176.0
[M-H]- 314.12202 177.1
[M+NH4]+ 333.16312 187.1
[M+K]+ 354.09246 176.9
[M+H-H2O]+ 298.12656 165.9
[M+HCOO]- 360.12750 185.7
[M+CH3COO]- 374.14315 181.3
[M+Na-2H]- 336.10397 174.4
[M]+ 315.12875 172.0
[M]- 315.12985 172.0
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.