CID 223010

5415-53-2

Structural Information

Molecular Formula

C₁₂H₁₅NO₆

SMILES

CCOC(=O)CC1=CC(=C(C=C1[N+](=O)[O-])OC)OC

InChI

InChI=1S/C12H15NO6/c1-4-19-12(14)6-8-5-10(17-2)11(18-3)7-9(8)13(15)16/h5,7H,4,6H2,1-3H3

InChIKey

ZSOCPPIVHVUSGS-UHFFFAOYSA-N

Compound name

ethyl 2-(4,5-dimethoxy-2-nitrophenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 269.08994 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	270.09722	157.1
[M+Na]+	292.07916	168.9
[M+NH4]+	287.12376	162.8
[M+K]+	308.05310	167.1
[M-H]-	268.08266	158.4
[M+Na-2H]-	290.06461	160.9
[M]+	269.08939	158.8
[M]-	269.09049	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe