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]+ 330.15224 175.4
[M+Na]+ 352.13418 179.9
[M-H]- 328.13768 181.2
[M+NH4]+ 347.17878 190.9
[M+K]+ 368.10812 180.6
[M+H-H2O]+ 312.14222 170.0
[M+HCOO]- 374.14316 189.7
[M+CH3COO]- 388.15881 185.1
[M+Na-2H]- 350.11963 178.2
[M]+ 329.14441 176.6
[M]- 329.14551 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.