CID 199697

10-(4-ethoxycarbonylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin hydrogen maleate

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.16313 186.8
[M+Na]+ 391.14507 198.1
[M+NH4]+ 386.18967 194.7
[M+K]+ 407.11901 189.4
[M-H]- 367.14857 190.7
[M+Na-2H]- 389.13052 192.0
[M]+ 368.15530 190.0
[M]- 368.15640 190.0
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.