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 170.5
[M+Na]+ 334.12362 181.7
[M+NH4]+ 329.16822 179.4
[M+K]+ 350.09756 172.9
[M-H]- 310.12712 174.7
[M+Na-2H]- 332.10907 176.1
[M]+ 311.13385 173.9
[M]- 311.13495 173.9
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.