CID 1379036

Chembl373248

Structural Information

Molecular Formula
C18H16N2O7
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)OC)C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C18H16N2O7/c1-10-4-5-11(9-15(10)20(24)25)16(21)19-14-8-12(17(22)26-2)6-7-13(14)18(23)27-3/h4-9H,1-3H3,(H,19,21)
InChIKey
XZRGUHIHGOBYTH-UHFFFAOYSA-N
Compound name
dimethyl 2-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

372.09576 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.10304 182.2
[M+Na]+ 395.08498 187.2
[M-H]- 371.08848 189.2
[M+NH4]+ 390.12958 192.6
[M+K]+ 411.05892 182.1
[M+H-H2O]+ 355.09302 177.9
[M+HCOO]- 417.09396 205.5
[M+CH3COO]- 431.10961 213.2
[M+Na-2H]- 393.07043 184.2
[M]+ 372.09521 184.8
[M]- 372.09631 184.8
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