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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	344.131476	177.5
[M+Na]+	366.113418	184.6
[M-H]-	342.116924	185.1
[M+NH4]+	361.158023	194.9
[M+K]+	382.087358	184.9
[M+H-H2O]+	326.121460	171.9
[M+HCOO]-	388.122401	193.5
[M+CH3COO]-	402.138051	216.4
[M+Na-2H]-	364.098866	181.2
[M]+	343.12365142	180.3
[M]-	343.12474858	180.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.