CID 1381392

Dimethyl 5-((4-nitrobenzoyl)amino)isophthalate

Structural Information

Molecular Formula
C17H14N2O7
SMILES
COC(=O)C1=CC(=CC(=C1)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C17H14N2O7/c1-25-16(21)11-7-12(17(22)26-2)9-13(8-11)18-15(20)10-3-5-14(6-4-10)19(23)24/h3-9H,1-2H3,(H,18,20)
InChIKey
JXECBLVAWOBOBR-UHFFFAOYSA-N
Compound name
dimethyl 5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.0801 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.08738 177.9
[M+Na]+ 381.06932 182.4
[M-H]- 357.07282 184.7
[M+NH4]+ 376.11392 188.6
[M+K]+ 397.04326 177.5
[M+H-H2O]+ 341.07736 173.6
[M+HCOO]- 403.07830 201.6
[M+CH3COO]- 417.09395 209.0
[M+Na-2H]- 379.05477 181.0
[M]+ 358.07955 179.7
[M]- 358.08065 179.7
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

No patent data available for this compound.