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]+ 374.11538 183.6
[M+Na]+ 396.09732 191.3
[M-H]- 372.10082 193.8
[M+NH4]+ 391.14192 193.9
[M+K]+ 412.07126 192.4
[M+H-H2O]+ 356.10536 176.8
[M+HCOO]- 418.10630 190.0
[M+CH3COO]- 432.12195 193.2
[M+Na-2H]- 394.08277 186.9
[M]+ 373.10755 183.6
[M]- 373.10865 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.