CID 32087

Dibenzo(b,e)thiepin-11-ol, 6,11-dihydro-6-(3-(dimethylamino)propyl)-, 5,5-dioxide, hydrochloride

Structural Information

Molecular Formula
C19H23NO3S
SMILES
CN(C)CCCC1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)O
InChI
InChI=1S/C19H23NO3S/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/h3-6,8-11,17,19,21H,7,12-13H2,1-2H3
InChIKey
HRTTTYHAQSNBFR-UHFFFAOYSA-N
Compound name
6-[3-(dimethylamino)propyl]-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.13986 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.14714 178.4
[M+Na]+ 368.12908 184.7
[M-H]- 344.13258 184.6
[M+NH4]+ 363.17368 195.1
[M+K]+ 384.10302 184.9
[M+H-H2O]+ 328.13712 173.0
[M+HCOO]- 390.13806 192.8
[M+CH3COO]- 404.15371 214.9
[M+Na-2H]- 366.11453 181.8
[M]+ 345.13931 180.2
[M]- 345.14041 180.2
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.