CID 32089

Dibenzo(b,e)thiepin-11(6h)-one, 6-(3-(dimethylamino)propyl)-, 5,5-dioxide, hydrochloride, hydrate

Structural Information

Molecular Formula
C19H21NO3S
SMILES
CN(C)CCCC1C2=CC=CC=C2C(=O)C3=CC=CC=C3S1(=O)=O
InChI
InChI=1S/C19H21NO3S/c1-20(2)13-7-12-17-14-8-3-4-9-15(14)19(21)16-10-5-6-11-18(16)24(17,22)23/h3-6,8-11,17H,7,12-13H2,1-2H3
InChIKey
VFAZCIYRXJYEPR-UHFFFAOYSA-N
Compound name
6-[3-(dimethylamino)propyl]-5,5-dioxo-6H-benzo[c][1]benzothiepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1242 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.13148 175.3
[M+Na]+ 366.11342 186.4
[M+NH4]+ 361.15802 184.2
[M+K]+ 382.08736 176.9
[M-H]- 342.11692 178.5
[M+Na-2H]- 364.09887 181.8
[M]+ 343.12365 178.5
[M]- 343.12475 178.5
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.