CID 6435209

(e)-6,11-dihydro-11-(3-(dimethylamino)propylidene)dibenzo(b,e)thiepin-2-ol hydrochloride

Structural Information

Molecular Formula
C19H21NOS
SMILES
CN(C)CC/C=C/1\C2=CC=CC=C2CSC3=C1C=C(C=C3)O
InChI
InChI=1S/C19H21NOS/c1-20(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(21)12-18(17)19/h3-4,6-10,12,21H,5,11,13H2,1-2H3/b17-8+
InChIKey
LVEVXZBOHQNXPY-CAOOACKPSA-N
Compound name
(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzothiepin-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1344 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.14168 171.7
[M+Na]+ 334.12362 176.8
[M-H]- 310.12712 177.6
[M+NH4]+ 329.16822 188.0
[M+K]+ 350.09756 176.1
[M+H-H2O]+ 294.13166 166.6
[M+HCOO]- 356.13260 185.9
[M+CH3COO]- 370.14825 181.7
[M+Na-2H]- 332.10907 174.3
[M]+ 311.13385 170.8
[M]- 311.13495 170.8
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.