CID 2774197

81650-04-6

Structural Information

Molecular Formula
C11H12N2O7
SMILES
CCOC(=O)CCC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O7/c1-2-20-10(14)4-3-7-5-8(12(16)17)11(15)9(6-7)13(18)19/h5-6,15H,2-4H2,1H3
InChIKey
YLIMSIWQDHNBCZ-UHFFFAOYSA-N
Compound name
ethyl 3-(4-hydroxy-3,5-dinitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.06445 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07173 160.9
[M+Na]+ 307.05367 166.3
[M-H]- 283.05717 163.3
[M+NH4]+ 302.09827 176.6
[M+K]+ 323.02761 157.0
[M+H-H2O]+ 267.06171 163.1
[M+HCOO]- 329.06265 190.6
[M+CH3COO]- 343.07830 186.8
[M+Na-2H]- 305.03912 166.8
[M]+ 284.06390 160.5
[M]- 284.06500 160.5
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.