CID 6098437

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

Structural Information

Molecular Formula
C19H21NO2S
SMILES
CCOC(=O)[C@H](C)NC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C19H21NO2S/c1-3-22-19(21)13(2)20-18-15-9-5-4-8-14(15)12-23-17-11-7-6-10-16(17)18/h4-11,13,18,20H,3,12H2,1-2H3/t13-,18?/m0/s1
InChIKey
IKODOWAFSBINMR-FVRDMJKUSA-N
Compound name
ethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.1293 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.13658 172.7
[M+Na]+ 350.11852 182.7
[M+NH4]+ 345.16312 181.0
[M+K]+ 366.09246 175.0
[M-H]- 326.12202 176.1
[M+Na-2H]- 348.10397 177.9
[M]+ 327.12875 175.6
[M]- 327.12985 175.6
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.