CID 199697

1-piperazinecarboxylic acid, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, ethyl ester, maleate (1:1)

Structural Information

Molecular Formula

C₂₁H₂₄N₂O₂S

SMILES

CCOC(=O)N1CCN(CC1)C2CC3=CC=CC=C3SC4=CC=CC=C24

InChI

InChI=1S/C21H24N2O2S/c1-2-25-21(24)23-13-11-22(12-14-23)18-15-16-7-3-5-9-19(16)26-20-10-6-4-8-17(18)20/h3-10,18H,2,11-15H2,1H3

InChIKey

UBLRAMIBCGMTNP-UHFFFAOYSA-N

Compound name

ethyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 368.15585 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	369.163126	187.3
[M+Na]+	391.145068	191.1
[M-H]-	367.148574	192.4
[M+NH4]+	386.189673	198.3
[M+K]+	407.119008	189.9
[M+H-H2O]+	351.153110	178.7
[M+HCOO]-	413.154051	195.1
[M+CH3COO]-	427.169701	194.7
[M+Na-2H]-	389.130516	187.9
[M]+	368.15530142	183.3
[M]-	368.15639858	183.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.