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]+ 308.14925 170.2
[M+Na]+ 330.13119 175.0
[M-H]- 306.13469 177.0
[M+NH4]+ 325.17579 183.6
[M+K]+ 346.10513 176.6
[M+H-H2O]+ 290.13923 162.8
[M+HCOO]- 352.14017 184.6
[M+CH3COO]- 366.15582 200.8
[M+Na-2H]- 328.11664 174.9
[M]+ 307.14142 172.5
[M]- 307.14252 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.