CID 3079520

125982-00-5

Structural Information

Molecular Formula
C19H23NO2S
SMILES
CN(C)CCCOC1=CC=CC2=C1SC3=CC=CC=C3CC2O
InChI
InChI=1S/C19H23NO2S/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/h3-5,7-10,16,21H,6,11-13H2,1-2H3
InChIKey
RYDYHQYUMSYAGS-UHFFFAOYSA-N
Compound name
1-[3-(dimethylamino)propoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.14496 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.152236 175.4
[M+Na]+ 352.134178 179.9
[M-H]- 328.137684 181.2
[M+NH4]+ 347.178783 190.9
[M+K]+ 368.108118 180.6
[M+H-H2O]+ 312.142220 170.0
[M+HCOO]- 374.143161 189.7
[M+CH3COO]- 388.158811 185.1
[M+Na-2H]- 350.119626 178.2
[M]+ 329.14441142 176.6
[M]- 329.14550858 176.6
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.