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 156.5
[M+Na]+ 290.06350 163.0
[M-H]- 266.06700 160.4
[M+NH4]+ 285.10810 172.2
[M+K]+ 306.03744 158.7
[M+H-H2O]+ 250.07154 154.5
[M+HCOO]- 312.07248 180.5
[M+CH3COO]- 326.08813 190.4
[M+Na-2H]- 288.04895 160.7
[M]+ 267.07373 159.9
[M]- 267.07483 159.9
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

patents stripe