CID 1042807

125981-89-7

Structural Information

Molecular Formula
C18H19NO2S
SMILES
CN(C)CCOC1=CC=CC2=C1SC3=CC=CC=C3CC2=O
InChI
InChI=1S/C18H19NO2S/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/h3-9H,10-12H2,1-2H3
InChIKey
DRJKKDQCVFAVTD-UHFFFAOYSA-N
Compound name
1-[2-(dimethylamino)ethoxy]-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

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.12093 169.5
[M+Na]+ 336.10287 180.8
[M+NH4]+ 331.14747 178.3
[M+K]+ 352.07681 172.4
[M-H]- 312.10637 173.7
[M+Na-2H]- 334.08832 175.4
[M]+ 313.11310 172.9
[M]- 313.11420 172.9
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.