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: 3
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]+	270.097216	157.4
[M+Na]+	292.079158	164.7
[M-H]-	268.082664	161.5
[M+NH4]+	287.123763	173.3
[M+K]+	308.053098	160.4
[M+H-H2O]+	252.087200	155.4
[M+HCOO]-	314.088141	182.1
[M+CH3COO]-	328.103791	192.5
[M+Na-2H]-	290.064606	162.2
[M]+	269.08939142	162.6
[M]-	269.09048858	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe