CID 3088240

N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-n',n'-dimethylethylenediamine 2hcl hemihydrate

Structural Information

Molecular Formula
C18H22N2S
SMILES
CN(C)CCNC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C18H22N2S/c1-20(2)12-11-19-18-15-8-4-3-7-14(15)13-21-17-10-6-5-9-16(17)18/h3-10,18-19H,11-13H2,1-2H3
InChIKey
DGIQNQVKMIARSE-UHFFFAOYSA-N
Compound name
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.15036 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.15764 167.4
[M+Na]+ 321.13958 178.1
[M+NH4]+ 316.18418 177.0
[M+K]+ 337.11352 169.0
[M-H]- 297.14308 172.9
[M+Na-2H]- 319.12503 174.2
[M]+ 298.14981 171.1
[M]- 298.15091 171.1
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.