CID 3062725

Spiro(11h-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), 1'-methyl-, (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]+ 298.126016 166.8
[M+Na]+ 320.107958 173.1
[M-H]- 296.111464 173.7
[M+NH4]+ 315.152563 183.1
[M+K]+ 336.081898 172.1
[M+H-H2O]+ 280.116000 159.8
[M+HCOO]- 342.116941 176.8
[M+CH3COO]- 356.132591 176.8
[M+Na-2H]- 318.093406 172.4
[M]+ 297.11819142 162.6
[M]- 297.11928858 162.6
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.