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 173.2
[M+Na]+ 352.09777 180.7
[M-H]- 328.10127 181.0
[M+NH4]+ 347.14237 191.1
[M+K]+ 368.07171 181.2
[M+H-H2O]+ 312.10581 167.8
[M+HCOO]- 374.10675 189.6
[M+CH3COO]- 388.12240 213.6
[M+Na-2H]- 350.08322 177.4
[M]+ 329.10800 175.7
[M]- 329.10910 175.7
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.