CID 3113380

328258-36-2

Structural Information

Molecular Formula
C17H13ClN2O7
SMILES
COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H13ClN2O7/c1-26-16(22)10-3-5-11(17(23)27-2)13(7-10)19-15(21)9-4-6-12(18)14(8-9)20(24)25/h3-8H,1-2H3,(H,19,21)
InChIKey
NEARBDRQBFDZSR-UHFFFAOYSA-N
Compound name
dimethyl 2-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.04114 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.048416 183.9
[M+Na]+ 415.030358 189.8
[M-H]- 391.033864 190.9
[M+NH4]+ 410.074963 194.5
[M+K]+ 431.004298 183.5
[M+H-H2O]+ 375.038400 181.1
[M+HCOO]- 437.039341 203.3
[M+CH3COO]- 451.054991 213.8
[M+Na-2H]- 413.015806 186.0
[M]+ 392.04059142 188.7
[M]- 392.04168858 188.7
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.