CID 6435209

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

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]+ 312.141676 171.7
[M+Na]+ 334.123618 176.8
[M-H]- 310.127124 177.6
[M+NH4]+ 329.168223 188.0
[M+K]+ 350.097558 176.1
[M+H-H2O]+ 294.131660 166.6
[M+HCOO]- 356.132601 185.9
[M+CH3COO]- 370.148251 181.7
[M+Na-2H]- 332.109066 174.3
[M]+ 311.13385142 170.8
[M]- 311.13494858 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.