CID 3068918

Piperidine, 4-(2-methoxy-11h-dibenz(b,e)(1,4)oxathiepin-11-yl)-1-methyl-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C20H23NO2S
SMILES
CN1CCC(CC1)C2C3=C(C=CC(=C3)OC)SC4=CC=CC=C4O2
InChI
InChI=1S/C20H23NO2S/c1-21-11-9-14(10-12-21)20-16-13-15(22-2)7-8-18(16)24-19-6-4-3-5-17(19)23-20/h3-8,13-14,20H,9-12H2,1-2H3
InChIKey
AMJLPOOQDHBZPR-UHFFFAOYSA-N
Compound name
4-(8-methoxy-6H-benzo[c][1,5]benzoxathiepin-6-yl)-1-methylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.14496 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.15224 179.3
[M+Na]+ 364.13418 184.4
[M-H]- 340.13768 187.0
[M+NH4]+ 359.17878 191.9
[M+K]+ 380.10812 184.6
[M+H-H2O]+ 324.14222 172.2
[M+HCOO]- 386.14316 188.8
[M+CH3COO]- 400.15881 188.4
[M+Na-2H]- 362.11963 181.2
[M]+ 341.14441 176.8
[M]- 341.14551 176.8
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.