CID 3079508

125981-92-2

Structural Information

Molecular Formula
C19H21NO2S
SMILES
CN(C)CCCOC1=CC=CC2=C1SC3=CC=CC=C3CC2=O
InChI
InChI=1S/C19H21NO2S/c1-20(2)11-6-12-22-17-9-5-8-15-16(21)13-14-7-3-4-10-18(14)23-19(15)17/h3-5,7-10H,6,11-13H2,1-2H3
InChIKey
ABEFCZUSQNMYQW-UHFFFAOYSA-N
Compound name
1-[3-(dimethylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.1293 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.13658 173.7
[M+Na]+ 350.11852 184.8
[M+NH4]+ 345.16312 182.4
[M+K]+ 366.09246 176.3
[M-H]- 326.12202 177.9
[M+Na-2H]- 348.10397 179.4
[M]+ 327.12875 177.1
[M]- 327.12985 177.1
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.