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
1
Annotation Hits

0
References

0
Patents

299.06412 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07140 161.4
[M+Na]+ 322.05334 166.3
[M-H]- 298.05684 162.2
[M+NH4]+ 317.09794 173.9
[M+K]+ 338.02728 161.5
[M+H-H2O]+ 282.06138 159.1
[M+HCOO]- 344.06232 182.6
[M+CH3COO]- 358.07797 189.6
[M+Na-2H]- 320.03879 165.1
[M]+ 299.06357 163.6
[M]- 299.06467 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