CID 3062725

1'-methylspiro(11h-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine)(z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C18H19NOS
SMILES
CN1CCC2(CC1)C3=CC=CC=C3SC4=CC=CC=C4O2
InChI
InChI=1S/C18H19NOS/c1-19-12-10-18(11-13-19)14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)20-18/h2-9H,10-13H2,1H3
InChIKey
ZFYUHNAWVNLWJR-UHFFFAOYSA-N
Compound name
1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.11874 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.12602 168.3
[M+Na]+ 320.10796 181.2
[M+NH4]+ 315.15256 179.6
[M+K]+ 336.08190 170.3
[M-H]- 296.11146 174.5
[M+Na-2H]- 318.09341 175.9
[M]+ 297.11819 172.9
[M]- 297.11929 172.9
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.