CID 82726

Diethyl 5-nitroisophthalate

Structural Information

Molecular Formula
C12H13NO6
SMILES
CCOC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC
InChI
InChI=1S/C12H13NO6/c1-3-18-11(14)8-5-9(12(15)19-4-2)7-10(6-8)13(16)17/h5-7H,3-4H2,1-2H3
InChIKey
PYBFOSCCWZPUSC-UHFFFAOYSA-N
Compound name
diethyl 5-nitrobenzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

267.07428 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08156 156.0
[M+Na]+ 290.06350 167.2
[M+NH4]+ 285.10810 161.4
[M+K]+ 306.03744 165.9
[M-H]- 266.06700 156.8
[M+Na-2H]- 288.04895 159.6
[M]+ 267.07373 157.4
[M]- 267.07483 157.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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