CID 83316

Dimethyl 5-nitroisophthalate

Structural Information

Molecular Formula
C10H9NO6
SMILES
COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3
InChIKey
GGTSJKFPGKFLCZ-UHFFFAOYSA-N
Compound name
dimethyl 5-nitrobenzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

324
Patents

239.04298 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.050256 146.6
[M+Na]+ 262.032198 154.0
[M-H]- 238.035704 150.9
[M+NH4]+ 257.076803 163.4
[M+K]+ 278.006138 150.1
[M+H-H2O]+ 222.040240 145.1
[M+HCOO]- 284.041181 171.3
[M+CH3COO]- 298.056831 184.4
[M+Na-2H]- 260.017646 151.9
[M]+ 239.04243142 149.3
[M]- 239.04352858 149.3
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