CID 57373315

Benzoic acid, 4-(acetylamino)-3-nitro-, phenyl ester

Structural Information

Molecular Formula
C15H12N2O5
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)OC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H12N2O5/c1-10(18)16-13-8-7-11(9-14(13)17(20)21)15(19)22-12-5-3-2-4-6-12/h2-9H,1H3,(H,16,18)
InChIKey
DFVPCDKNYVEVDC-UHFFFAOYSA-N
Compound name
phenyl 4-acetamido-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

300.07462 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.081896 164.9
[M+Na]+ 323.063838 169.9
[M-H]- 299.067344 171.7
[M+NH4]+ 318.108443 178.1
[M+K]+ 339.037778 163.9
[M+H-H2O]+ 283.071880 161.1
[M+HCOO]- 345.072821 189.9
[M+CH3COO]- 359.088471 198.1
[M+Na-2H]- 321.049286 170.3
[M]+ 300.07407142 164.4
[M]- 300.07516858 164.4
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.