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 177.5
[M+Na]+ 366.11342 184.6
[M-H]- 342.11692 185.1
[M+NH4]+ 361.15802 194.9
[M+K]+ 382.08736 184.9
[M+H-H2O]+ 326.12146 171.9
[M+HCOO]- 388.12240 193.5
[M+CH3COO]- 402.13805 216.4
[M+Na-2H]- 364.09887 181.2
[M]+ 343.12365 180.3
[M]- 343.12475 180.3
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.