CID 3088242

Ethyl 2-(6,11-dihydrodibenzo(b,e)thiepin-11-ylamino)acetate hydrochloride

Structural Information

Molecular Formula
C18H19NO2S
SMILES
CCOC(=O)CNC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C18H19NO2S/c1-2-21-17(20)11-19-18-14-8-4-3-7-13(14)12-22-16-10-6-5-9-15(16)18/h3-10,18-19H,2,11-12H2,1H3
InChIKey
BFHQCNFUXBPLRU-UHFFFAOYSA-N
Compound name
ethyl 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.11365 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.12093 169.1
[M+Na]+ 336.10287 179.6
[M+NH4]+ 331.14747 177.6
[M+K]+ 352.07681 171.4
[M-H]- 312.10637 172.8
[M+Na-2H]- 334.08832 174.7
[M]+ 313.11310 172.2
[M]- 313.11420 172.2
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.