CID 86562

Diethyl 3,4-methylenedioxyphenylaminomethylenemalonate

Structural Information

Molecular Formula
C15H17NO6
SMILES
CCOC(=O)C(=CNC1=CC2=C(C=C1)OCO2)C(=O)OCC
InChI
InChI=1S/C15H17NO6/c1-3-19-14(17)11(15(18)20-4-2)8-16-10-5-6-12-13(7-10)22-9-21-12/h5-8,16H,3-4,9H2,1-2H3
InChIKey
XQBHPGINZRUJMP-UHFFFAOYSA-N
Compound name
diethyl 2-[(1,3-benzodioxol-5-ylamino)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

307.1056 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.11288 170.6
[M+Na]+ 330.09482 175.5
[M-H]- 306.09832 175.8
[M+NH4]+ 325.13942 184.8
[M+K]+ 346.06876 176.6
[M+H-H2O]+ 290.10286 164.1
[M+HCOO]- 352.10380 190.3
[M+CH3COO]- 366.11945 204.4
[M+Na-2H]- 328.08027 173.5
[M]+ 307.10505 176.0
[M]- 307.10615 176.0
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