CID 3039593

1,3-benzodioxole-2-acetic acid, 2-methyl-, 2-(4-morpholinyl)ethyl ester, ethanedioate

Structural Information

Molecular Formula
C16H21NO5
SMILES
CC1(OC2=CC=CC=C2O1)CC(=O)OCCN3CCOCC3
InChI
InChI=1S/C16H21NO5/c1-16(21-13-4-2-3-5-14(13)22-16)12-15(18)20-11-8-17-6-9-19-10-7-17/h2-5H,6-12H2,1H3
InChIKey
XUVMPHMUBQOVNB-UHFFFAOYSA-N
Compound name
2-morpholin-4-ylethyl 2-(2-methyl-1,3-benzodioxol-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.14197 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.149246 170.2
[M+Na]+ 330.131188 175.0
[M-H]- 306.134694 177.0
[M+NH4]+ 325.175793 183.6
[M+K]+ 346.105128 176.6
[M+H-H2O]+ 290.139230 162.8
[M+HCOO]- 352.140171 184.6
[M+CH3COO]- 366.155821 200.8
[M+Na-2H]- 328.116636 174.9
[M]+ 307.14142142 172.5
[M]- 307.14251858 172.5
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.