CID 3079516

125981-97-7

Structural Information

Molecular Formula
C18H19NO2S
SMILES
CNCCCOC1=CC=CC2=C1SC3=CC=CC=C3CC2=O
InChI
InChI=1S/C18H19NO2S/c1-19-10-5-11-21-16-8-4-7-14-15(20)12-13-6-2-3-9-17(13)22-18(14)16/h2-4,6-9,19H,5,10-12H2,1H3
InChIKey
IXEMHALKSCFEGX-UHFFFAOYSA-N
Compound name
1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.11365 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.120926 170.8
[M+Na]+ 336.102868 176.4
[M-H]- 312.106374 176.8
[M+NH4]+ 331.147473 186.9
[M+K]+ 352.076808 176.0
[M+H-H2O]+ 296.110910 165.5
[M+HCOO]- 358.111851 186.6
[M+CH3COO]- 372.127501 181.1
[M+Na-2H]- 334.088316 175.0
[M]+ 313.11310142 171.6
[M]- 313.11419858 171.6
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.