CID 3063073

99756-33-9

Structural Information

Molecular Formula
C31H32N2O2S
SMILES
CCOC(=O)C1(CCN(CC1)CCC2(CC3=CC=CC=C3SC4=CC=CC=C42)C#N)C5=CC=CC=C5
InChI
InChI=1S/C31H32N2O2S/c1-2-35-29(34)31(25-11-4-3-5-12-25)17-20-33(21-18-31)19-16-30(23-32)22-24-10-6-8-14-27(24)36-28-15-9-7-13-26(28)30/h3-15H,2,16-22H2,1H3
InChIKey
CKNRTPRLKQQVAB-UHFFFAOYSA-N
Compound name
ethyl 1-[2-(5-cyano-6H-benzo[b][1]benzothiepin-5-yl)ethyl]-4-phenylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.21844 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.22572 232.2
[M+Na]+ 519.20766 239.4
[M-H]- 495.21116 238.6
[M+NH4]+ 514.25226 241.3
[M+K]+ 535.18160 230.3
[M+H-H2O]+ 479.21570 216.4
[M+HCOO]- 541.21664 236.8
[M+CH3COO]- 555.23229 235.9
[M+Na-2H]- 517.19311 231.2
[M]+ 496.21789 224.2
[M]- 496.21899 224.2
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.