CID 785894

4-(1,3-benzodioxol-5-ylcarbonyl)morpholine

Structural Information

Molecular Formula
C12H13NO4
SMILES
C1COCCN1C(=O)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C12H13NO4/c14-12(13-3-5-15-6-4-13)9-1-2-10-11(7-9)17-8-16-10/h1-2,7H,3-6,8H2
InChIKey
JIOZHSSMPMWZQB-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-yl(morpholin-4-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

6
Patents

235.08446 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 149.4
[M+Na]+ 258.07368 155.2
[M-H]- 234.07718 156.7
[M+NH4]+ 253.11828 163.9
[M+K]+ 274.04762 156.8
[M+H-H2O]+ 218.08172 142.6
[M+HCOO]- 280.08266 165.1
[M+CH3COO]- 294.09831 161.5
[M+Na-2H]- 256.05913 155.0
[M]+ 235.08391 148.7
[M]- 235.08501 148.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe