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]+ 359.087376 177.9
[M+Na]+ 381.069318 182.4
[M-H]- 357.072824 184.7
[M+NH4]+ 376.113923 188.6
[M+K]+ 397.043258 177.5
[M+H-H2O]+ 341.077360 173.6
[M+HCOO]- 403.078301 201.6
[M+CH3COO]- 417.093951 209.0
[M+Na-2H]- 379.054766 181.0
[M]+ 358.07955142 179.7
[M]- 358.08064858 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.