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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.09722 157.4
[M+Na]+ 292.07916 164.7
[M-H]- 268.08266 161.5
[M+NH4]+ 287.12376 173.3
[M+K]+ 308.05310 160.4
[M+H-H2O]+ 252.08720 155.4
[M+HCOO]- 314.08814 182.1
[M+CH3COO]- 328.10379 192.5
[M+Na-2H]- 290.06461 162.2
[M]+ 269.08939 162.6
[M]- 269.09049 162.6
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

patents stripe