CID 1005051

328258-80-6

Structural Information

Molecular Formula
C17H13ClN2O7
SMILES
COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C17H13ClN2O7/c1-26-16(22)9-3-5-12(17(23)27-2)14(7-9)19-15(21)11-6-4-10(20(24)25)8-13(11)18/h3-8H,1-2H3,(H,19,21)
InChIKey
ADBWMOBVEDWREJ-UHFFFAOYSA-N
Compound name
dimethyl 2-[(2-chloro-4-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]+ 393.04842 183.9
[M+Na]+ 415.03036 189.8
[M-H]- 391.03386 190.9
[M+NH4]+ 410.07496 194.5
[M+K]+ 431.00430 183.5
[M+H-H2O]+ 375.03840 181.1
[M+HCOO]- 437.03934 203.3
[M+CH3COO]- 451.05499 213.8
[M+Na-2H]- 413.01581 186.0
[M]+ 392.04059 188.7
[M]- 392.04169 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.