CID 211315

Brn 1220013

Structural Information

Molecular Formula
C14H17NO4
SMILES
C1COCCN1CC2COC3=CC=CC=C3C(=O)O2
InChI
InChI=1S/C14H17NO4/c16-14-12-3-1-2-4-13(12)18-10-11(19-14)9-15-5-7-17-8-6-15/h1-4,11H,5-10H2
InChIKey
XCOIWJLLEWEBTB-UHFFFAOYSA-N
Compound name
3-(morpholin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.11575 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.123026 155.1
[M+Na]+ 286.104968 158.9
[M-H]- 262.108474 162.9
[M+NH4]+ 281.149573 165.9
[M+K]+ 302.078908 163.5
[M+H-H2O]+ 246.113010 147.5
[M+HCOO]- 308.113951 168.6
[M+CH3COO]- 322.129601 165.5
[M+Na-2H]- 284.090416 161.4
[M]+ 263.11520142 150.8
[M]- 263.11629858 150.8
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.