CID 81679

7259-89-4

Structural Information

Molecular Formula
C12H13NO8
SMILES
C1=C(C=C(C=C1C(=O)OCCO)[N+](=O)[O-])C(=O)OCCO
InChI
InChI=1S/C12H13NO8/c14-1-3-20-11(16)8-5-9(12(17)21-4-2-15)7-10(6-8)13(18)19/h5-7,14-15H,1-4H2
InChIKey
DVVHFUKYLNIPIH-UHFFFAOYSA-N
Compound name
bis(2-hydroxyethyl) 5-nitrobenzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

299.06412 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.071396 161.4
[M+Na]+ 322.053338 166.3
[M-H]- 298.056844 162.2
[M+NH4]+ 317.097943 173.9
[M+K]+ 338.027278 161.5
[M+H-H2O]+ 282.061380 159.1
[M+HCOO]- 344.062321 182.6
[M+CH3COO]- 358.077971 189.6
[M+Na-2H]- 320.038786 165.1
[M]+ 299.06357142 163.6
[M]- 299.06466858 163.6
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