CID 32091

Dibenzo(b,e)thiepin-11(6h)-one, 6-(2-(dimethylamino)ethyl)-, 5,5-dioxide, hydrochloride

Structural Information

Molecular Formula
C18H19NO3S
SMILES
CN(C)CCC1C2=CC=CC=C2C(=O)C3=CC=CC=C3S1(=O)=O
InChI
InChI=1S/C18H19NO3S/c1-19(2)12-11-17-13-7-3-4-8-14(13)18(20)15-9-5-6-10-16(15)23(17,21)22/h3-10,17H,11-12H2,1-2H3
InChIKey
ITJHNDIJAFJVAI-UHFFFAOYSA-N
Compound name
6-[2-(dimethylamino)ethyl]-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.10855 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11583 171.2
[M+Na]+ 352.09777 182.5
[M+NH4]+ 347.14237 180.2
[M+K]+ 368.07171 173.1
[M-H]- 328.10127 174.4
[M+Na-2H]- 350.08322 177.9
[M]+ 329.10800 174.4
[M]- 329.10910 174.4
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.