CID 3062723

Spiro(piperidine-4,6'-dibenz(b,e)-1,4-oxathiepin) hydrogen maleate

Structural Information

Molecular Formula
C17H17NOS
SMILES
C1CNCCC12C3=CC=CC=C3SC4=CC=CC=C4O2
InChI
InChI=1S/C17H17NOS/c1-3-7-15-13(5-1)17(9-11-18-12-10-17)19-14-6-2-4-8-16(14)20-15/h1-8,18H,9-12H2
InChIKey
BNDWWIGWZRERIF-UHFFFAOYSA-N
Compound name
spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.1031 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11038 162.3
[M+Na]+ 306.09232 167.9
[M-H]- 282.09582 167.7
[M+NH4]+ 301.13692 178.2
[M+K]+ 322.06626 166.2
[M+H-H2O]+ 266.10036 155.8
[M+HCOO]- 328.10130 171.3
[M+CH3COO]- 342.11695 171.8
[M+Na-2H]- 304.07777 168.7
[M]+ 283.10255 155.9
[M]- 283.10365 155.9
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.