CID 3069420

2-(morpholinomethyl)-5-chlorodibenz(2,3:6,7)-3a,12b-dihydrooxepin(4,5-d)-1,3-dioxolane

Structural Information

Molecular Formula
C20H20ClNO4
SMILES
C1COCCN1CC2OC3C(O2)C4=C(C=CC(=C4)Cl)OC5=CC=CC=C35
InChI
InChI=1S/C20H20ClNO4/c21-13-5-6-17-15(11-13)20-19(14-3-1-2-4-16(14)24-17)25-18(26-20)12-22-7-9-23-10-8-22/h1-6,11,18-20H,7-10,12H2
InChIKey
JXEPZFLDEJKTBB-UHFFFAOYSA-N
Compound name
4-[(9-chloro-3,5,13-trioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.1081 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.115376 183.6
[M+Na]+ 396.097318 191.3
[M-H]- 372.100824 193.8
[M+NH4]+ 391.141923 193.9
[M+K]+ 412.071258 192.4
[M+H-H2O]+ 356.105360 176.8
[M+HCOO]- 418.106301 190.0
[M+CH3COO]- 432.121951 193.2
[M+Na-2H]- 394.082766 186.9
[M]+ 373.10755142 183.6
[M]- 373.10864858 183.6
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.